5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 4942
• Molecular Formular: C10H7ClN4
• Molecular Mass: 218.64238
• Monoisotopic Mass: 218.03592392
• SMILES: N#Cc1cnn(c1N)c1ccc(Cl)cc1
• Canonical SMILES: N#Cc1cnn(c1N)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H7ClN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2
• InChIKey: WIWSALMJHPGFDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(4-chlorophenyl)pyrazole-4-carbonitrile
• Synonyms: 5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile; 5-Amino-1-(4-chlorophenyl)-4-cyano-1H-pyrazole; 5-Amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile; 5-氨基-1-(4-氯苯基)-1H-吡唑-4-甲腈; 5-氨基-1-(4-氯苯基)-1H-吡唑-4-腈

Database IDs

• CAS Number: 51516-67-7
• MDL Number: MFCD00052031
• PubChem SID: 24884422; 160968374; 99443762
• PubChem CID: 639097

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7794237
• LogD (pH = 7.4): 1.7795684
• Log P: 1.7795702
• Molar Refractivity: 58.8998 cm^3
• Polarizability: 22.234665 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.9
• LOG S: -2.78
• Solubility (Water): 3.63e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 169-173 °C; 169-173°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 22-37/38-41
• Safety Statements: 26-36/39; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H7ClN4

DETAILS

DrugBank - DB07291

Drug information: experimental

Sigma Aldrich - 659398

Packaging
1, 5 g in glass bottle