3-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide

C21H17ClFN3OS — CID 3310167

IUPAC3-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H17ClFN3OS/c1-12-19(13(2)26(25-12)11-14-7-9-15(23)10-8-14)24-21(27)20-18(22)16-5-3-4-6-17(16)28-20/h3-10H,11H2,1-2H3,(H,24,27)
InChIKeyFARLHMCEFJBVOC-UHFFFAOYSA-N
MW413.91 g/mol
LogP5.81
Rot. Bonds4

About 3-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide

3-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide (PubChem CID 3310167) has the molecular formula C21H17ClFN3OS and a molecular weight of 413.91 g/mol. Its IUPAC name is 3-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide
PubChem CID3310167
Molecular FormulaC21H17ClFN3OS
Molecular Weight413.91 g/mol
Exact Mass413.08
IUPAC Name3-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H17ClFN3OS/c1-12-19(13(2)26(25-12)11-14-7-9-15(23)10-8-14)24-21(27)20-18(22)16-5-3-4-6-17(16)28-20/h3-10H,11H2,1-2H3,(H,24,27)
InChIKeyFARLHMCEFJBVOC-UHFFFAOYSA-N
XLogP5.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.91
LogP ≤ 55.81
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-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide (CID 3310167) is 3-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide is Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is FARLHMCEFJBVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3OS/c1-12-19(13(2)26(25-12)11-14-7-9-15(23)10-8-14)24-21(27)20-18(22)16-5-3-4-6-17(16)28-20/h3-10H,11H2,1-2H3,(H,24,27).
What are the key properties of 3-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 413.91 g/mol, XLogP of 5.81, 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]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3310167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).