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

C19H13ClFN3OS — CID 19399993

IUPAC3-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cnn(Cc2ccccc2F)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H13ClFN3OS/c20-17-14-6-2-4-8-16(14)26-18(17)19(25)23-13-9-22-24(11-13)10-12-5-1-3-7-15(12)21/h1-9,11H,10H2,(H,23,25)
InChIKeyVSTJUDNCVJOLPU-UHFFFAOYSA-N
MW385.85 g/mol
LogP5.19
Rot. Bonds4

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

3-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide (PubChem CID 19399993) has the molecular formula C19H13ClFN3OS and a molecular weight of 385.85 g/mol. Its IUPAC name is 3-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide
PubChem CID19399993
Molecular FormulaC19H13ClFN3OS
Molecular Weight385.85 g/mol
Exact Mass385.05
IUPAC Name3-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cnn(Cc2ccccc2F)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H13ClFN3OS/c20-17-14-6-2-4-8-16(14)26-18(17)19(25)23-13-9-22-24(11-13)10-12-5-1-3-7-15(12)21/h1-9,11H,10H2,(H,23,25)
InChIKeyVSTJUDNCVJOLPU-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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide (CID 19399993) is 3-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide is O=C(Nc1cnn(Cc2ccccc2F)c1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is VSTJUDNCVJOLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3OS/c20-17-14-6-2-4-8-16(14)26-18(17)19(25)23-13-9-22-24(11-13)10-12-5-1-3-7-15(12)21/h1-9,11H,10H2,(H,23,25).
What are the key properties of 3-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[1-[(2-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-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19399993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).