N-(3-cyanothiolan-3-yl)-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide

C17H18N4OS — CID 75446744

IUPACN-(3-cyanothiolan-3-yl)-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NC3(C#N)CCSC3)cc2C)cc1
InChIInChI=1S/C17H18N4OS/c1-12-3-5-14(6-4-12)21-13(2)9-15(20-21)16(22)19-17(10-18)7-8-23-11-17/h3-6,9H,7-8,11H2,1-2H3,(H,19,22)
InChIKeyNGRNDPNNYFUGBD-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.62
Rot. Bonds3

About N-(3-cyanothiolan-3-yl)-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide

N-(3-cyanothiolan-3-yl)-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide (PubChem CID 75446744) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is N-(3-cyanothiolan-3-yl)-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyanothiolan-3-yl)-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide
PubChem CID75446744
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC NameN-(3-cyanothiolan-3-yl)-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NC3(C#N)CCSC3)cc2C)cc1
InChIInChI=1S/C17H18N4OS/c1-12-3-5-14(6-4-12)21-13(2)9-15(20-21)16(22)19-17(10-18)7-8-23-11-17/h3-6,9H,7-8,11H2,1-2H3,(H,19,22)
InChIKeyNGRNDPNNYFUGBD-UHFFFAOYSA-N
XLogP2.62
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-cyanothiolan-3-yl)-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide 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

1-[[5-methyl-1-(4-methylphenyl)pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120515048
N-[(3R)-3-cyanothiolan-3-yl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 95239426
N-(3-cyanothiolan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 60512430
N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide
CID 79788302
4-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]thiane-4-carboxylic acid
CID 120531150
3-[[5-methyl-1-(4-methylphenyl)pyrazole-3-carbonyl]amino]oxolane-3-carboxylic acid
CID 120532707
6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide
CID 62234577
N-[(3R)-3-cyanothiolan-3-yl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 95263458
3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide
CID 96522685
N-(3-cyanothiolan-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78899884
2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide
CID 103772029
5-methyl-1-(4-methylphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 110372798

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiolan-3-yl)-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-(3-cyanothiolan-3-yl)-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide (CID 75446744) is N-(3-cyanothiolan-3-yl)-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-cyanothiolan-3-yl)-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(3-cyanothiolan-3-yl)-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide is Cc1ccc(-n2nc(C(=O)NC3(C#N)CCSC3)cc2C)cc1.
What is the InChIKey of N-(3-cyanothiolan-3-yl)-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide?
The InChIKey is NGRNDPNNYFUGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-12-3-5-14(6-4-12)21-13(2)9-15(20-21)16(22)19-17(10-18)7-8-23-11-17/h3-6,9H,7-8,11H2,1-2H3,(H,19,22).
What are the key properties of N-(3-cyanothiolan-3-yl)-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide?
N-(3-cyanothiolan-3-yl)-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide has a molecular weight of 326.43 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiolan-3-yl)-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 75446744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).