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

C19H13ClFN3OS — CID 4112613

IUPAC3-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H13ClFN3OS/c20-17-15-3-1-2-4-16(15)26-18(17)19(25)23-14-9-22-24(11-14)10-12-5-7-13(21)8-6-12/h1-9,11H,10H2,(H,23,25)
InChIKeyUGDNVKAQKDCZQY-UHFFFAOYSA-N
MW385.85 g/mol
LogP5.19
Rot. Bonds4

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

3-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide (PubChem CID 4112613) has the molecular formula C19H13ClFN3OS and a molecular weight of 385.85 g/mol. Its IUPAC name is 3-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide
PubChem CID4112613
Molecular FormulaC19H13ClFN3OS
Molecular Weight385.85 g/mol
Exact Mass385.05
IUPAC Name3-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H13ClFN3OS/c20-17-15-3-1-2-4-16(15)26-18(17)19(25)23-14-9-22-24(11-14)10-12-5-7-13(21)8-6-12/h1-9,11H,10H2,(H,23,25)
InChIKeyUGDNVKAQKDCZQY-UHFFFAOYSA-N
XLogP5.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.85
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-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

2,6-dichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 1225286
2-fluoro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 17088846
[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamic acid
CID 69075469
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 19284441
2,5-dichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 4125276
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 19394776
4-fluoro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338140
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19411730
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547
3-(4-chloropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19410011
N-(1-benzylpyrazol-4-yl)-5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 55948739
N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4083903

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide (CID 4112613) is 3-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide is O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is UGDNVKAQKDCZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3OS/c20-17-15-3-1-2-4-16(15)26-18(17)19(25)23-14-9-22-24(11-14)10-12-5-7-13(21)8-6-12/h1-9,11H,10H2,(H,23,25).
What are the key properties of 3-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 385.85 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4112613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).