4,5-dibromo-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide

C16H13Br2N3OS — CID 19284580

IUPAC4,5-dibromo-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide
SMILESCc1ccc(Cn2ccc(NC(=O)c3cc(Br)c(Br)s3)n2)cc1
InChIInChI=1S/C16H13Br2N3OS/c1-10-2-4-11(5-3-10)9-21-7-6-14(20-21)19-16(22)13-8-12(17)15(18)23-13/h2-8H,9H2,1H3,(H,19,20,22)
InChIKeyPHIZQSQKLXZHKJ-UHFFFAOYSA-N
MW455.18 g/mol
LogP5.08
Rot. Bonds4

About 4,5-dibromo-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide

4,5-dibromo-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide (PubChem CID 19284580) has the molecular formula C16H13Br2N3OS and a molecular weight of 455.18 g/mol. Its IUPAC name is 4,5-dibromo-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide
PubChem CID19284580
Molecular FormulaC16H13Br2N3OS
Molecular Weight455.18 g/mol
Exact Mass452.91
IUPAC Name4,5-dibromo-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide
SMILESCc1ccc(Cn2ccc(NC(=O)c3cc(Br)c(Br)s3)n2)cc1
InChIInChI=1S/C16H13Br2N3OS/c1-10-2-4-11(5-3-10)9-21-7-6-14(20-21)19-16(22)13-8-12(17)15(18)23-13/h2-8H,9H2,1H3,(H,19,20,22)
InChIKeyPHIZQSQKLXZHKJ-UHFFFAOYSA-N
XLogP5.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.18
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dibromo-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide
CID 19404881
5-(4-chlorophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide
CID 3236497
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzamide
CID 19285133
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 19284549
4-[(4-chloropyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide
CID 19490695
3-fluoro-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284554
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284667
2-hydrazinyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-oxoacetamide
CID 4774828
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19284488
1,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19284528
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19284590
3-(2,4-dichlorophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19284710

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide (CID 19284580) is 4,5-dibromo-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide is Cc1ccc(Cn2ccc(NC(=O)c3cc(Br)c(Br)s3)n2)cc1.
What is the InChIKey of 4,5-dibromo-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide?
The InChIKey is PHIZQSQKLXZHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2N3OS/c1-10-2-4-11(5-3-10)9-21-7-6-14(20-21)19-16(22)13-8-12(17)15(18)23-13/h2-8H,9H2,1H3,(H,19,20,22).
What are the key properties of 4,5-dibromo-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide?
4,5-dibromo-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide has a molecular weight of 455.18 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 19284580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).