3-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide

C12H14BrN3OS — CID 79036382

IUPAC3-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
SMILESCc1nn(C)c(C)c1CNC(=O)c1sccc1Br
InChIInChI=1S/C12H14BrN3OS/c1-7-9(8(2)16(3)15-7)6-14-12(17)11-10(13)4-5-18-11/h4-5H,6H2,1-3H3,(H,14,17)
InChIKeyOSDQYOXDFLPSQF-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.79
Rot. Bonds3

About 3-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide

3-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide (PubChem CID 79036382) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 3-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
PubChem CID79036382
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name3-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
SMILESCc1nn(C)c(C)c1CNC(=O)c1sccc1Br
InChIInChI=1S/C12H14BrN3OS/c1-7-9(8(2)16(3)15-7)6-14-12(17)11-10(13)4-5-18-11/h4-5H,6H2,1-3H3,(H,14,17)
InChIKeyOSDQYOXDFLPSQF-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 112530043
3-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 110446006
3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide
CID 5166739
3-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 112669931
N-[(3-bromothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 78989804
4-(dimethylamino)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 110444483
4-iodo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 79036409
2-(4-bromo-3-methylpyrazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 19282200
3-bromo-N-[(6-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide
CID 47340934
5-iodo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-3-carboxamide
CID 79036410
1-(2-bromophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 20964064
3,5-dimethoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 19282242

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide (CID 79036382) is 3-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide is Cc1nn(C)c(C)c1CNC(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide?
The InChIKey is OSDQYOXDFLPSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-7-9(8(2)16(3)15-7)6-14-12(17)11-10(13)4-5-18-11/h4-5H,6H2,1-3H3,(H,14,17).
What are the key properties of 3-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide?
3-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide has a molecular weight of 328.24 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 79036382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).