3-(3-amino-1-methylpyrazole-5-carbonyl)-4-chlorobenzonitrile

C12H9ClN4O — CID 156891469

IUPAC3-(3-amino-1-methylpyrazole-5-carbonyl)-4-chlorobenzonitrile
SMILESCn1nc(N)cc1C(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C12H9ClN4O/c1-17-10(5-11(15)16-17)12(18)8-4-7(6-14)2-3-9(8)13/h2-5H,1H3,(H2,15,16)
InChIKeyDTMHNKLSASUZGF-UHFFFAOYSA-N
MW260.68 g/mol
LogP1.76
Rot. Bonds2

About 3-(3-amino-1-methylpyrazole-5-carbonyl)-4-chlorobenzonitrile

3-(3-amino-1-methylpyrazole-5-carbonyl)-4-chlorobenzonitrile (PubChem CID 156891469) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 3-(3-amino-1-methylpyrazole-5-carbonyl)-4-chlorobenzonitrile.

Molecular Properties

Compound Name3-(3-amino-1-methylpyrazole-5-carbonyl)-4-chlorobenzonitrile
PubChem CID156891469
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name3-(3-amino-1-methylpyrazole-5-carbonyl)-4-chlorobenzonitrile
SMILESCn1nc(N)cc1C(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C12H9ClN4O/c1-17-10(5-11(15)16-17)12(18)8-4-7(6-14)2-3-9(8)13/h2-5H,1H3,(H2,15,16)
InChIKeyDTMHNKLSASUZGF-UHFFFAOYSA-N
XLogP1.76
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3-amino-1-methylpyrazole-5-carbonyl)-4-chlorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-chloro-5-cyanobenzoate
CID 16659388
4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazole-5-carbonyl)benzonitrile
CID 156891550
(4-chlorophenyl) 3-amino-1-methylpyrazole-5-carboxylate
CID 117218391
2-amino-5-chloro-N-(2-chloro-5-cyanophenyl)pyridine-4-carboxamide
CID 114924132
N-(4-amino-1,3-dimethylpyrazol-5-yl)-2-chloro-5-cyanobenzenesulfonamide
CID 80696657
3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 63086721
N-(2-chloro-4-cyanophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 103799786
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749
2-chloro-4-cyanobenzohydrazide
CID 130952526
5-amino-3-chloro-2-(2-chloro-5-cyanoanilino)benzamide
CID 107196343
4-amino-N-(2-chloro-5-cyanophenyl)-6-methylpyridine-3-carboxamide
CID 81245335
2-amino-5-chloro-N-(5-cyano-2-methylphenyl)pyridine-4-carboxamide
CID 114922463

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1-methylpyrazole-5-carbonyl)-4-chlorobenzonitrile?
The IUPAC name of 3-(3-amino-1-methylpyrazole-5-carbonyl)-4-chlorobenzonitrile (CID 156891469) is 3-(3-amino-1-methylpyrazole-5-carbonyl)-4-chlorobenzonitrile.
What is the SMILES notation for 3-(3-amino-1-methylpyrazole-5-carbonyl)-4-chlorobenzonitrile?
The canonical SMILES for 3-(3-amino-1-methylpyrazole-5-carbonyl)-4-chlorobenzonitrile is Cn1nc(N)cc1C(=O)c1cc(C#N)ccc1Cl.
What is the InChIKey of 3-(3-amino-1-methylpyrazole-5-carbonyl)-4-chlorobenzonitrile?
The InChIKey is DTMHNKLSASUZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c1-17-10(5-11(15)16-17)12(18)8-4-7(6-14)2-3-9(8)13/h2-5H,1H3,(H2,15,16).
What are the key properties of 3-(3-amino-1-methylpyrazole-5-carbonyl)-4-chlorobenzonitrile?
3-(3-amino-1-methylpyrazole-5-carbonyl)-4-chlorobenzonitrile has a molecular weight of 260.68 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1-methylpyrazole-5-carbonyl)-4-chlorobenzonitrile is sourced from PubChem (CID 156891469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).