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

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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).