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

C28H28FN3O3 — CID 5126083

IUPAC3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NC(C)CCc3ccccc3)n(-c3ccc(F)cc3)n2)c(OC)c1
InChIInChI=1S/C28H28FN3O3/c1-19(9-10-20-7-5-4-6-8-20)30-28(33)26-18-25(24-16-15-23(34-2)17-27(24)35-3)31-32(26)22-13-11-21(29)12-14-22/h4-8,11-19H,9-10H2,1-3H3,(H,30,33)
InChIKeyHTKUFPGTMCFWAR-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.45
Rot. Bonds9

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

3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide (PubChem CID 5126083) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide
PubChem CID5126083
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NC(C)CCc3ccccc3)n(-c3ccc(F)cc3)n2)c(OC)c1
InChIInChI=1S/C28H28FN3O3/c1-19(9-10-20-7-5-4-6-8-20)30-28(33)26-18-25(24-16-15-23(34-2)17-27(24)35-3)31-32(26)22-13-11-21(29)12-14-22/h4-8,11-19H,9-10H2,1-3H3,(H,30,33)
InChIKeyHTKUFPGTMCFWAR-UHFFFAOYSA-N
XLogP5.45
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide (CID 5126083) is 3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NC(C)CCc3ccccc3)n(-c3ccc(F)cc3)n2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide?
The InChIKey is HTKUFPGTMCFWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-19(9-10-20-7-5-4-6-8-20)30-28(33)26-18-25(24-16-15-23(34-2)17-27(24)35-3)31-32(26)22-13-11-21(29)12-14-22/h4-8,11-19H,9-10H2,1-3H3,(H,30,33).
What are the key properties of 3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide?
3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 5126083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).