4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1-ethylpyrazole-5-carboxamide

C13H13BrN4OS — CID 19579461

IUPAC4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)Nc1sc(C)c(C)c1C#N
InChIInChI=1S/C13H13BrN4OS/c1-4-18-11(10(14)6-16-18)12(19)17-13-9(5-15)7(2)8(3)20-13/h6H,4H2,1-3H3,(H,17,19)
InChIKeyCEUWIDPAGSRGQG-UHFFFAOYSA-N
MW353.25 g/mol
LogP3.47
Rot. Bonds3

About 4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1-ethylpyrazole-5-carboxamide

4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1-ethylpyrazole-5-carboxamide (PubChem CID 19579461) has the molecular formula C13H13BrN4OS and a molecular weight of 353.25 g/mol. Its IUPAC name is 4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1-ethylpyrazole-5-carboxamide
PubChem CID19579461
Molecular FormulaC13H13BrN4OS
Molecular Weight353.25 g/mol
Exact Mass352.00
IUPAC Name4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)Nc1sc(C)c(C)c1C#N
InChIInChI=1S/C13H13BrN4OS/c1-4-18-11(10(14)6-16-18)12(19)17-13-9(5-15)7(2)8(3)20-13/h6H,4H2,1-3H3,(H,17,19)
InChIKeyCEUWIDPAGSRGQG-UHFFFAOYSA-N
XLogP3.47
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-(4-cyanophenyl)-1-ethylpyrazole-5-carboxamide
CID 39854861
2-O-ethyl 4-O-propyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476641
4,5-dibromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide
CID 22830462
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3,5-dimethylbenzamide
CID 969407
3-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide
CID 60778062
4-bromo-N-(4-bromophenyl)-1-ethylpyrazole-5-carboxamide
CID 35522791
3-amino-4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide
CID 61112822
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-iodoacetamide
CID 64787572
4-(bromomethyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide
CID 102850904
4-bromo-N-(3,4-dimethylphenyl)-1-ethylpyrazole-5-carboxamide
CID 892389
4-bromo-N-[1-(cyanomethyl)pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide
CID 95754828
(2S)-2-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide
CID 42352885

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1-ethylpyrazole-5-carboxamide (CID 19579461) is 4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1-ethylpyrazole-5-carboxamide is CCn1ncc(Br)c1C(=O)Nc1sc(C)c(C)c1C#N.
What is the InChIKey of 4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1-ethylpyrazole-5-carboxamide?
The InChIKey is CEUWIDPAGSRGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4OS/c1-4-18-11(10(14)6-16-18)12(19)17-13-9(5-15)7(2)8(3)20-13/h6H,4H2,1-3H3,(H,17,19).
What are the key properties of 4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1-ethylpyrazole-5-carboxamide?
4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1-ethylpyrazole-5-carboxamide has a molecular weight of 353.25 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 19579461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).