3-bromo-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)thiophene-2-carboxamide

C12H14BrN3OS — CID 114094705

IUPAC3-bromo-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)thiophene-2-carboxamide
SMILESCC(C)c1nn(C)cc1NC(=O)c1sccc1Br
InChIInChI=1S/C12H14BrN3OS/c1-7(2)10-9(6-16(3)15-10)14-12(17)11-8(13)4-5-18-11/h4-7H,1-3H3,(H,14,17)
InChIKeyXSCKRFHQYRYKFU-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.62
Rot. Bonds3

About 3-bromo-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)thiophene-2-carboxamide

3-bromo-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 114094705) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 3-bromo-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)thiophene-2-carboxamide
PubChem CID114094705
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name3-bromo-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)thiophene-2-carboxamide
SMILESCC(C)c1nn(C)cc1NC(=O)c1sccc1Br
InChIInChI=1S/C12H14BrN3OS/c1-7(2)10-9(6-16(3)15-10)14-12(17)11-8(13)4-5-18-11/h4-7H,1-3H3,(H,14,17)
InChIKeyXSCKRFHQYRYKFU-UHFFFAOYSA-N
XLogP3.62
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 112669931
2-amino-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 114263065
methyl N-(1-methyl-3-propan-2-ylpyrazol-4-yl)carbamate
CID 130477952
3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide
CID 5166739
3-bromo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 47233955
3-bromo-N-(1-methylimidazol-2-yl)thiophene-2-carboxamide
CID 131043350
3-bromo-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)thiophene-2-carboxamide
CID 47233334
(2R)-2-[(1-methyl-3-propan-2-ylpyrazol-4-yl)carbamoylamino]propanoic acid
CID 114262609
3-bromo-N-(2-thiophen-2-ylphenyl)thiophene-2-carboxamide
CID 60778239
3-bromo-N-[(2S,4R)-4-methylhexan-2-yl]thiophene-2-carboxamide
CID 97053966
3-bromo-N-[(2R,4S)-4-methylhexan-2-yl]thiophene-2-carboxamide
CID 97053965
3-bromo-N-[2-(4-bromopyrazol-1-yl)phenyl]thiophene-2-carboxamide
CID 55764806

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)thiophene-2-carboxamide (CID 114094705) is 3-bromo-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)thiophene-2-carboxamide is CC(C)c1nn(C)cc1NC(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is XSCKRFHQYRYKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-7(2)10-9(6-16(3)15-10)14-12(17)11-8(13)4-5-18-11/h4-7H,1-3H3,(H,14,17).
What are the key properties of 3-bromo-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)thiophene-2-carboxamide?
3-bromo-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 328.24 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 114094705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).