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

C20H15BrClN3OS — CID 19394776

IUPACN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)c3sc4ccccc4c3Cl)n2)cc1
InChIInChI=1S/C20H15BrClN3OS/c1-12-6-8-13(9-7-12)10-25-11-15(21)19(24-25)23-20(26)18-17(22)14-4-2-3-5-16(14)27-18/h2-9,11H,10H2,1H3,(H,23,24,26)
InChIKeyWKDBXRAWWGVALN-UHFFFAOYSA-N
MW460.78 g/mol
LogP6.12
Rot. Bonds4

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

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 19394776) has the molecular formula C20H15BrClN3OS and a molecular weight of 460.78 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID19394776
Molecular FormulaC20H15BrClN3OS
Molecular Weight460.78 g/mol
Exact Mass458.98
IUPAC NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)c3sc4ccccc4c3Cl)n2)cc1
InChIInChI=1S/C20H15BrClN3OS/c1-12-6-8-13(9-7-12)10-25-11-15(21)19(24-25)23-20(26)18-17(22)14-4-2-3-5-16(14)27-18/h2-9,11H,10H2,1H3,(H,23,24,26)
InChIKeyWKDBXRAWWGVALN-UHFFFAOYSA-N
XLogP6.12
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.78
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 19284441
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 19287712
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide
CID 19394532
3-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide
CID 4112613
3-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide
CID 30702800
4,5-dibromo-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
CID 19394637
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
CID 607033
N-(2-bromophenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 606808
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide
CID 19394725
2-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19284205
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,4-dimethoxybenzamide
CID 19394721
3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide
CID 5079881

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide (CID 19394776) is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide is Cc1ccc(Cn2cc(Br)c(NC(=O)c3sc4ccccc4c3Cl)n2)cc1.
What is the InChIKey of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is WKDBXRAWWGVALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClN3OS/c1-12-6-8-13(9-7-12)10-25-11-15(21)19(24-25)23-20(26)18-17(22)14-4-2-3-5-16(14)27-18/h2-9,11H,10H2,1H3,(H,23,24,26).
What are the key properties of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 460.78 g/mol, XLogP of 6.12, 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-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19394776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).