3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methylbutyl)pyrazole-5-carboxamide

C21H21ClFN3O — CID 4587400

IUPAC3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methylbutyl)pyrazole-5-carboxamide
SMILESCC(C)CCNC(=O)c1cc(-c2ccccc2Cl)nn1-c1ccc(F)cc1
InChIInChI=1S/C21H21ClFN3O/c1-14(2)11-12-24-21(27)20-13-19(17-5-3-4-6-18(17)22)25-26(20)16-9-7-15(23)8-10-16/h3-10,13-14H,11-12H2,1-2H3,(H,24,27)
InChIKeyVSEDCARYKAJRHH-UHFFFAOYSA-N
MW385.87 g/mol
LogP5.11
Rot. Bonds6

About 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methylbutyl)pyrazole-5-carboxamide

3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methylbutyl)pyrazole-5-carboxamide (PubChem CID 4587400) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methylbutyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methylbutyl)pyrazole-5-carboxamide
PubChem CID4587400
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methylbutyl)pyrazole-5-carboxamide
SMILESCC(C)CCNC(=O)c1cc(-c2ccccc2Cl)nn1-c1ccc(F)cc1
InChIInChI=1S/C21H21ClFN3O/c1-14(2)11-12-24-21(27)20-13-19(17-5-3-4-6-18(17)22)25-26(20)16-9-7-15(23)8-10-16/h3-10,13-14H,11-12H2,1-2H3,(H,24,27)
InChIKeyVSEDCARYKAJRHH-UHFFFAOYSA-N
XLogP5.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.87
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(2R)-3-methylbutan-2-yl]pyrazole-5-carboxamide
CID 7347444
3-(2-fluorophenyl)-N-(3-methylbutyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42759122
3-(2-chlorophenyl)-N-cyclopropyl-1-(4-fluorophenyl)pyrazole-5-carboxamide
CID 4005097
3-(2-chlorophenyl)-1-(4-methoxyphenyl)-N-propylpyrazole-5-carboxamide
CID 42759384
1-(2-chlorophenyl)-N-(3-methylbutyl)-3-phenylpyrazole-5-carboxamide
CID 3565109
1-(4-chlorophenyl)-N-(3-methylbutyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 3468466
[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42759370
[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 5026925
3-(2-fluorophenyl)-1-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)pyrazole-5-carboxamide
CID 3927672
N-cyclopropyl-3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazole-5-carboxamide
CID 812037
N-butan-2-yl-3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 42759382
1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrazole-5-carboxamide
CID 3310251

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methylbutyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methylbutyl)pyrazole-5-carboxamide (CID 4587400) is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methylbutyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methylbutyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methylbutyl)pyrazole-5-carboxamide is CC(C)CCNC(=O)c1cc(-c2ccccc2Cl)nn1-c1ccc(F)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methylbutyl)pyrazole-5-carboxamide?
The InChIKey is VSEDCARYKAJRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c1-14(2)11-12-24-21(27)20-13-19(17-5-3-4-6-18(17)22)25-26(20)16-9-7-15(23)8-10-16/h3-10,13-14H,11-12H2,1-2H3,(H,24,27).
What are the key properties of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methylbutyl)pyrazole-5-carboxamide?
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methylbutyl)pyrazole-5-carboxamide has a molecular weight of 385.87 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methylbutyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4587400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).