N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide

C19H12BrCl2N3OS — CID 19284441

IUPACN-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H12BrCl2N3OS/c20-14-10-25(9-11-5-7-12(21)8-6-11)24-18(14)23-19(26)17-16(22)13-3-1-2-4-15(13)27-17/h1-8,10H,9H2,(H,23,24,26)
InChIKeyYBFCWVDLLNMVSY-UHFFFAOYSA-N
MW481.20 g/mol
LogP6.47
Rot. Bonds4

About N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide

N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 19284441) has the molecular formula C19H12BrCl2N3OS and a molecular weight of 481.20 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID19284441
Molecular FormulaC19H12BrCl2N3OS
Molecular Weight481.20 g/mol
Exact Mass478.93
IUPAC NameN-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H12BrCl2N3OS/c20-14-10-25(9-11-5-7-12(21)8-6-11)24-18(14)23-19(26)17-16(22)13-3-1-2-4-15(13)27-17/h1-8,10H,9H2,(H,23,24,26)
InChIKeyYBFCWVDLLNMVSY-UHFFFAOYSA-N
XLogP6.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.20
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 19394776
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 19287712
2-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19284205
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
CID 19405685
3-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide
CID 4112613
4-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19284270
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 11154069
N-(2-bromophenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 606808
4,5-dibromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
CID 19284303
3-chloro-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 23791817
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-2-methylbenzamide
CID 19284379
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19284366

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide (CID 19284441) is N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide is O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)c1sc2ccccc2c1Cl.
What is the InChIKey of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is YBFCWVDLLNMVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrCl2N3OS/c20-14-10-25(9-11-5-7-12(21)8-6-11)24-18(14)23-19(26)17-16(22)13-3-1-2-4-15(13)27-17/h1-8,10H,9H2,(H,23,24,26).
What are the key properties of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 481.20 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19284441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).