5-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide

C12H11BrN4OS — CID 47785354

IUPAC5-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(Br)s2)n(CCC#N)n1
InChIInChI=1S/C12H11BrN4OS/c1-8-7-11(17(16-8)6-2-5-14)15-12(18)9-3-4-10(13)19-9/h3-4,7H,2,6H2,1H3,(H,15,18)
InChIKeyORCLJPXQGWJCHH-UHFFFAOYSA-N
MW339.22 g/mol
LogP3.18
Rot. Bonds4

About 5-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide

5-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide (PubChem CID 47785354) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is 5-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide
PubChem CID47785354
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC Name5-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(Br)s2)n(CCC#N)n1
InChIInChI=1S/C12H11BrN4OS/c1-8-7-11(17(16-8)6-2-5-14)15-12(18)9-3-4-10(13)19-9/h3-4,7H,2,6H2,1H3,(H,15,18)
InChIKeyORCLJPXQGWJCHH-UHFFFAOYSA-N
XLogP3.18
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide
CID 47017202
N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 71943624
1-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-cyclopropylurea
CID 47200898
N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-bromothiophene-2-carboxamide
CID 27378363
methyl 5-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51096845
4-acetyl-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 51096821
(E)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-(4-cyanophenyl)prop-2-enamide
CID 47074398
N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-(4-fluorophenyl)-5-oxopentanamide
CID 51096831
N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 47785235
N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(4-cyanophenoxy)propanamide
CID 51096801
(2R)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 95318638
N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 51127361

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide (CID 47785354) is 5-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide is Cc1cc(NC(=O)c2ccc(Br)s2)n(CCC#N)n1.
What is the InChIKey of 5-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide?
The InChIKey is ORCLJPXQGWJCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c1-8-7-11(17(16-8)6-2-5-14)15-12(18)9-3-4-10(13)19-9/h3-4,7H,2,6H2,1H3,(H,15,18).
What are the key properties of 5-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide?
5-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide has a molecular weight of 339.22 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 47785354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).