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

C21H17ClFN3OS — CID 19405939

IUPAC3-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H17ClFN3OS/c1-12-19(13(2)26(25-12)11-14-6-5-7-15(23)10-14)24-21(27)20-18(22)16-8-3-4-9-17(16)28-20/h3-10H,11H2,1-2H3,(H,24,27)
InChIKeyJXLMOKOJWDIREM-UHFFFAOYSA-N
MW413.91 g/mol
LogP5.81
Rot. Bonds4

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

3-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide (PubChem CID 19405939) has the molecular formula C21H17ClFN3OS and a molecular weight of 413.91 g/mol. Its IUPAC name is 3-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide
PubChem CID19405939
Molecular FormulaC21H17ClFN3OS
Molecular Weight413.91 g/mol
Exact Mass413.08
IUPAC Name3-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H17ClFN3OS/c1-12-19(13(2)26(25-12)11-14-6-5-7-15(23)10-14)24-21(27)20-18(22)16-8-3-4-9-17(16)28-20/h3-10H,11H2,1-2H3,(H,24,27)
InChIKeyJXLMOKOJWDIREM-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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Related Compounds

3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide
CID 5079881
4-fluoro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19405943
2-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19405940
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
CID 19405944
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343544
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-methoxy-2-methylbenzamide
CID 19405878
3-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide
CID 30702800
5-(2,4-dichlorophenyl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 19405914
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide
CID 17088813
2-ethyl-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
CID 19404141
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19404266
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19404233

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide (CID 19405939) is 3-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide is Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is JXLMOKOJWDIREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3OS/c1-12-19(13(2)26(25-12)11-14-6-5-7-15(23)10-14)24-21(27)20-18(22)16-8-3-4-9-17(16)28-20/h3-10H,11H2,1-2H3,(H,24,27).
What are the key properties of 3-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[1-[(3-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-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19405939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).