Home > Compound List > Compound details
890591-01-2 molecular structure
click picture or here to close

3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid

ChemBase ID: 113398
Molecular Formular: C8H12N2O2
Molecular Mass: 168.19308
Monoisotopic Mass: 168.08987763
SMILES and InChIs

SMILES:
c1([nH]nc(c1)CC(C)C)C(=O)O
Canonical SMILES:
CC(Cc1cc([nH]n1)C(=O)O)C
InChI:
InChI=1S/C8H12N2O2/c1-5(2)3-6-4-7(8(11)12)10-9-6/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)
InChIKey:
OCAWPZXEVMMJMI-UHFFFAOYSA-N

Cite this record

CBID:113398 http://www.chembase.cn/molecule-113398.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid
IUPAC Traditional name
5-(2-methylpropyl)-2H-pyrazole-3-carboxylic acid
Synonyms
3-isobutyl-1H-pyrazole-5-carboxylic acid
3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid
5-(2-Methylpropyl)-1H-pyrazole-3-carboxylic Acid
5-Isobutyl-1H-pyrazole-3-carboxylic Acid
5-Isobutyl-2H-pyrazole-3-carboxylic acid
CAS Number
890591-01-2
92933-49-8
MDL Number
MFCD02224143
MFCD08700606
PubChem SID
162098385
PubChem CID
654171

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5207024  H Acceptors
H Donor LogD (pH = 5.5) -0.57937133 
LogD (pH = 7.4) -1.9586341  Log P 1.2661645 
Molar Refractivity 45.2471 cm3 Polarizability 16.8 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.711 expand Show data source
Hydrophobicity(logP)
2.264 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I780630 external link
An intermediate in the synthesis of Sildenafil citrate impurity (I780620).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chen, P., et al.: J. Med, Chem., 47, 4517 (2004)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle