4-bromo-1-ethyl-N-(2-methylsulfanylphenyl)pyrazole-3-carboxamide

C13H14BrN3OS — CID 4083054

IUPAC4-bromo-1-ethyl-N-(2-methylsulfanylphenyl)pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)Nc2ccccc2SC)n1
InChIInChI=1S/C13H14BrN3OS/c1-3-17-8-9(14)12(16-17)13(18)15-10-6-4-5-7-11(10)19-2/h4-8H,3H2,1-2H3,(H,15,18)
InChIKeyRZGYDZODJLKUAS-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.64
Rot. Bonds4

About 4-bromo-1-ethyl-N-(2-methylsulfanylphenyl)pyrazole-3-carboxamide

4-bromo-1-ethyl-N-(2-methylsulfanylphenyl)pyrazole-3-carboxamide (PubChem CID 4083054) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-(2-methylsulfanylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-(2-methylsulfanylphenyl)pyrazole-3-carboxamide
PubChem CID4083054
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name4-bromo-1-ethyl-N-(2-methylsulfanylphenyl)pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)Nc2ccccc2SC)n1
InChIInChI=1S/C13H14BrN3OS/c1-3-17-8-9(14)12(16-17)13(18)15-10-6-4-5-7-11(10)19-2/h4-8H,3H2,1-2H3,(H,15,18)
InChIKeyRZGYDZODJLKUAS-UHFFFAOYSA-N
XLogP3.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.64
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
N-(2,4-dibromophenyl)-1-methyl-1H-pyrazole-3-carboxamide
CID 1009261
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-1-methyl-N-[2-(methylthio)phenyl]-1H-pyrazole-5-carboxamide
CID 660362
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-N-(3-chlorophenyl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 973637
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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-(2-methylsulfanylphenyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-(2-methylsulfanylphenyl)pyrazole-3-carboxamide (CID 4083054) is 4-bromo-1-ethyl-N-(2-methylsulfanylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-(2-methylsulfanylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-(2-methylsulfanylphenyl)pyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)Nc2ccccc2SC)n1.
What is the InChIKey of 4-bromo-1-ethyl-N-(2-methylsulfanylphenyl)pyrazole-3-carboxamide?
The InChIKey is RZGYDZODJLKUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-3-17-8-9(14)12(16-17)13(18)15-10-6-4-5-7-11(10)19-2/h4-8H,3H2,1-2H3,(H,15,18).
What are the key properties of 4-bromo-1-ethyl-N-(2-methylsulfanylphenyl)pyrazole-3-carboxamide?
4-bromo-1-ethyl-N-(2-methylsulfanylphenyl)pyrazole-3-carboxamide has a molecular weight of 340.25 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-(2-methylsulfanylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 4083054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).