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

C21H15Br2N3OS — CID 19288857

IUPAC4,5-dibromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C21H15Br2N3OS/c22-17-11-18(28-20(17)23)21(27)24-12-15-13-26(16-9-5-2-6-10-16)25-19(15)14-7-3-1-4-8-14/h1-11,13H,12H2,(H,24,27)
InChIKeyNRVCGXGBJXYABY-UHFFFAOYSA-N
MW517.25 g/mol
LogP6.06
Rot. Bonds5

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

4,5-dibromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide (PubChem CID 19288857) has the molecular formula C21H15Br2N3OS and a molecular weight of 517.25 g/mol. Its IUPAC name is 4,5-dibromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
PubChem CID19288857
Molecular FormulaC21H15Br2N3OS
Molecular Weight517.25 g/mol
Exact Mass514.93
IUPAC Name4,5-dibromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C21H15Br2N3OS/c22-17-11-18(28-20(17)23)21(27)24-12-15-13-26(16-9-5-2-6-10-16)25-19(15)14-7-3-1-4-8-14/h1-11,13H,12H2,(H,24,27)
InChIKeyNRVCGXGBJXYABY-UHFFFAOYSA-N
XLogP6.06
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.25
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide
CID 19262748
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279614
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290337
3-[3-[(1,3-diphenylpyrazol-4-yl)methylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19506517
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 19494666
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethylpyrazole-4-carboxamide
CID 19281007
3-(1,3-dioxoisoindol-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19288807
N-[(1,3-diphenylpyrazol-4-yl)methyl]-4-iodo-1H-pyrazole-5-carboxamide
CID 19479833
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(methoxymethyl)benzamide
CID 24548704
2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide
CID 19288805
3-(4-chlorophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 19509375
N-[(1,3-diphenylpyrazol-4-yl)methyl]-4-(methanesulfonamido)benzamide
CID 42116246

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide (CID 19288857) is 4,5-dibromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide is O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide?
The InChIKey is NRVCGXGBJXYABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Br2N3OS/c22-17-11-18(28-20(17)23)21(27)24-12-15-13-26(16-9-5-2-6-10-16)25-19(15)14-7-3-1-4-8-14/h1-11,13H,12H2,(H,24,27).
What are the key properties of 4,5-dibromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide?
4,5-dibromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide has a molecular weight of 517.25 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19288857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).