4-chloro-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide

C18H16ClN3OS — CID 19476882

IUPAC4-chloro-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccccc2Sc2ccccc2)c1Cl
InChIInChI=1S/C18H16ClN3OS/c1-12-16(19)17(22(2)21-12)18(23)20-14-10-6-7-11-15(14)24-13-8-4-3-5-9-13/h3-11H,1-2H3,(H,20,23)
InChIKeyFBHSFGPIQZWBGL-UHFFFAOYSA-N
MW357.87 g/mol
LogP4.79
Rot. Bonds4

About 4-chloro-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide

4-chloro-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide (PubChem CID 19476882) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is 4-chloro-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide
PubChem CID19476882
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name4-chloro-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccccc2Sc2ccccc2)c1Cl
InChIInChI=1S/C18H16ClN3OS/c1-12-16(19)17(22(2)21-12)18(23)20-14-10-6-7-11-15(14)24-13-8-4-3-5-9-13/h3-11H,1-2H3,(H,20,23)
InChIKeyFBHSFGPIQZWBGL-UHFFFAOYSA-N
XLogP4.79
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide
CID 19480342
1-methyl-6-oxo-N-(2-phenylsulfanylphenyl)pyridazine-3-carboxamide
CID 51316560
2,6-dimethyl-N-(2-phenylsulfanylphenyl)pyridine-3-carboxamide
CID 55870685
4-amino-N-(2-chlorophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 66119861
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 19529284
4-chloro-N-(2,5-dimethoxyphenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 4278668
4-chloro-N-(5-chloro-2-methoxyphenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 5048499
N-[2-(4-chlorophenyl)sulfanylphenyl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19264116
4-bromo-1-ethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide
CID 4518276
N-(4-acetylphenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide
CID 19476903
4-chloro-N-(3-fluorophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 4615060
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693536

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide (CID 19476882) is 4-chloro-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2ccccc2Sc2ccccc2)c1Cl.
What is the InChIKey of 4-chloro-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide?
The InChIKey is FBHSFGPIQZWBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c1-12-16(19)17(22(2)21-12)18(23)20-14-10-6-7-11-15(14)24-13-8-4-3-5-9-13/h3-11H,1-2H3,(H,20,23).
What are the key properties of 4-chloro-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide?
4-chloro-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide has a molecular weight of 357.87 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19476882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).