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

C18H16BrN3OS — CID 19480342

IUPAC4-bromo-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccccc2Sc2ccccc2)c1Br
InChIInChI=1S/C18H16BrN3OS/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)
InChIKeyVKHIWDSEMAUBRG-UHFFFAOYSA-N
MW402.32 g/mol
LogP4.89
Rot. Bonds4

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

4-bromo-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide (PubChem CID 19480342) has the molecular formula C18H16BrN3OS and a molecular weight of 402.32 g/mol. Its IUPAC name is 4-bromo-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide
PubChem CID19480342
Molecular FormulaC18H16BrN3OS
Molecular Weight402.32 g/mol
Exact Mass401.02
IUPAC Name4-bromo-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccccc2Sc2ccccc2)c1Br
InChIInChI=1S/C18H16BrN3OS/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)
InChIKeyVKHIWDSEMAUBRG-UHFFFAOYSA-N
XLogP4.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide
CID 19476882
1-methyl-6-oxo-N-(2-phenylsulfanylphenyl)pyridazine-3-carboxamide
CID 51316560
4-bromo-1-ethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide
CID 4518276
2,6-dimethyl-N-(2-phenylsulfanylphenyl)pyridine-3-carboxamide
CID 55870685
4-bromo-1,3-dimethyl-N-pyridin-4-ylpyrazole-5-carboxamide
CID 19480353
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 19525421
2-hydroxy-N-(2-phenylsulfanylphenyl)acetamide
CID 8006850
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792983
4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide
CID 19480410
2,7-dimethyl-N-(2-phenylsulfanylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 24655628
N-[2-(4-chlorophenyl)sulfanylphenyl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19264116
tert-butyl N-(2-phenylsulfanylphenyl)carbamate
CID 12668805

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide (CID 19480342) is 4-bromo-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2ccccc2Sc2ccccc2)c1Br.
What is the InChIKey of 4-bromo-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide?
The InChIKey is VKHIWDSEMAUBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3OS/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-bromo-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide?
4-bromo-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide has a molecular weight of 402.32 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19480342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).