3-(2-fluorophenyl)-1-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide

C27H26FN3O2 — CID 42754820

IUPAC3-(2-fluorophenyl)-1-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(-c3ccccc3F)cc2C(=O)NC(C)CCc2ccccc2)cc1
InChIInChI=1S/C27H26FN3O2/c1-19(12-13-20-8-4-3-5-9-20)29-27(32)26-18-25(23-10-6-7-11-24(23)28)30-31(26)21-14-16-22(33-2)17-15-21/h3-11,14-19H,12-13H2,1-2H3,(H,29,32)
InChIKeyHKFQJHHEEJQMQV-UHFFFAOYSA-N
MW443.52 g/mol
LogP5.44
Rot. Bonds8

About 3-(2-fluorophenyl)-1-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide

3-(2-fluorophenyl)-1-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide (PubChem CID 42754820) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide
PubChem CID42754820
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name3-(2-fluorophenyl)-1-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(-c3ccccc3F)cc2C(=O)NC(C)CCc2ccccc2)cc1
InChIInChI=1S/C27H26FN3O2/c1-19(12-13-20-8-4-3-5-9-20)29-27(32)26-18-25(23-10-6-7-11-24(23)28)30-31(26)21-14-16-22(33-2)17-15-21/h3-11,14-19H,12-13H2,1-2H3,(H,29,32)
InChIKeyHKFQJHHEEJQMQV-UHFFFAOYSA-N
XLogP5.44
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-butan-2-yl]-3-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 7412332
3-(2,4-dimethoxyphenyl)-1-phenyl-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide
CID 4262770
N-butan-2-yl-3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 42759382
3-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 42755174
3-(5-methylfuran-2-yl)-1-phenyl-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide
CID 4654374
1-phenyl-N-[(2S)-4-phenylbutan-2-yl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7249590
3-(4-methoxyphenyl)-1-phenyl-N-propan-2-ylpyrazole-5-carboxamide
CID 812061
N-(2-fluorophenyl)-1-(4-methoxyphenyl)-3-phenylpyrazole-5-carboxamide
CID 42754604
1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 5028936
N-(1,2-diphenylethyl)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 4273385
N-butan-2-yl-1-(3-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide
CID 42754822
1-(3-chlorophenyl)-3-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide
CID 42755212

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide?
The IUPAC name of 3-(2-fluorophenyl)-1-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide (CID 42754820) is 3-(2-fluorophenyl)-1-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-fluorophenyl)-1-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-fluorophenyl)-1-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide is COc1ccc(-n2nc(-c3ccccc3F)cc2C(=O)NC(C)CCc2ccccc2)cc1.
What is the InChIKey of 3-(2-fluorophenyl)-1-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide?
The InChIKey is HKFQJHHEEJQMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-19(12-13-20-8-4-3-5-9-20)29-27(32)26-18-25(23-10-6-7-11-24(23)28)30-31(26)21-14-16-22(33-2)17-15-21/h3-11,14-19H,12-13H2,1-2H3,(H,29,32).
What are the key properties of 3-(2-fluorophenyl)-1-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide?
3-(2-fluorophenyl)-1-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide has a molecular weight of 443.52 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 42754820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).