4-bromo-1-methyl-N-(2-methylsulfanylphenyl)pyrazole-5-carboxamide

C12H12BrN3OS — CID 660362

IUPAC4-bromo-1-methyl-N-(2-methylsulfanylphenyl)pyrazole-5-carboxamide
SMILESCSc1ccccc1NC(=O)c1c(Br)cnn1C
InChIInChI=1S/C12H12BrN3OS/c1-16-11(8(13)7-14-16)12(17)15-9-5-3-4-6-10(9)18-2/h3-7H,1-2H3,(H,15,17)
InChIKeySVRSFVIKPMGKOW-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.16
Rot. Bonds3

About 4-bromo-1-methyl-N-(2-methylsulfanylphenyl)pyrazole-5-carboxamide

4-bromo-1-methyl-N-(2-methylsulfanylphenyl)pyrazole-5-carboxamide (PubChem CID 660362) has the molecular formula C12H12BrN3OS and a molecular weight of 326.22 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-(2-methylsulfanylphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-(2-methylsulfanylphenyl)pyrazole-5-carboxamide
PubChem CID660362
Molecular FormulaC12H12BrN3OS
Molecular Weight326.22 g/mol
Exact Mass324.99
IUPAC Name4-bromo-1-methyl-N-(2-methylsulfanylphenyl)pyrazole-5-carboxamide
SMILESCSc1ccccc1NC(=O)c1c(Br)cnn1C
InChIInChI=1S/C12H12BrN3OS/c1-16-11(8(13)7-14-16)12(17)15-9-5-3-4-6-10(9)18-2/h3-7H,1-2H3,(H,15,17)
InChIKeySVRSFVIKPMGKOW-UHFFFAOYSA-N
XLogP3.16
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(2,4-difluorophenyl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 891679
4-bromo-N-(2,4-difluorophenyl)-1-ethyl-1H-pyrazole-5-carboxamide
CID 892592
1-ethyl-N-[2-(methylsulfanyl)phenyl]-1H-pyrazole-3-carboxamide
CID 5215341
4-bromo-1-ethyl-N-[3-(methylsulfanyl)phenyl]-1H-pyrazole-3-carboxamide
CID 973638
4-chloro-1-methyl-N-[3-(methylthio)phenyl]-1H-pyrazole-5-carboxamide
CID 2216785
4-bromo-N-(2,4-difluorophenyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 2902549
4-bromo-1-ethyl-N-(3-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 5295507
4-bromo-1-methyl-N-(2-thienylmethyl)-1H-pyrazole-5-carboxamide
CID 1236038
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[2-(methylsulfanyl)phenyl]acetamide
CID 1101552
4-bromo-N-[4-(dimethylamino)phenyl]-1-ethyl-1H-pyrazole-5-carboxamide
CID 5115683
4-bromo-1-ethyl-N-[2-(methylthio)phenyl]-1H-pyrazole-3-carboxamide
CID 4083054
4-Bromo-N-(4-bromophenyl)-1-methyl-1H-pyrazole-3-carboxamide
CID 604549

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-(2-methylsulfanylphenyl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-(2-methylsulfanylphenyl)pyrazole-5-carboxamide (CID 660362) is 4-bromo-1-methyl-N-(2-methylsulfanylphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-(2-methylsulfanylphenyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-(2-methylsulfanylphenyl)pyrazole-5-carboxamide is CSc1ccccc1NC(=O)c1c(Br)cnn1C.
What is the InChIKey of 4-bromo-1-methyl-N-(2-methylsulfanylphenyl)pyrazole-5-carboxamide?
The InChIKey is SVRSFVIKPMGKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3OS/c1-16-11(8(13)7-14-16)12(17)15-9-5-3-4-6-10(9)18-2/h3-7H,1-2H3,(H,15,17).
What are the key properties of 4-bromo-1-methyl-N-(2-methylsulfanylphenyl)pyrazole-5-carboxamide?
4-bromo-1-methyl-N-(2-methylsulfanylphenyl)pyrazole-5-carboxamide has a molecular weight of 326.22 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-(2-methylsulfanylphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 660362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).