1-(3-cyanophenyl)-N-[3-(3-cyclopropyl-1-phenylpropyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C31H29F3N4O — CID 162618252

About 1-(3-cyanophenyl)-N-[3-(3-cyclopropyl-1-phenylpropyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-cyanophenyl)-N-[3-(3-cyclopropyl-1-phenylpropyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 162618252) has the molecular formula C31H29F3N4O and a molecular weight of 530.59 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[3-(3-cyclopropyl-1-phenylpropyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-cyanophenyl)-N-[3-(3-cyclopropyl-1-phenylpropyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 162618252
• Molecular Formula: C31H29F3N4O
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.23
• IUPAC Name: 1-(3-cyanophenyl)-N-[3-(3-cyclopropyl-1-phenylpropyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CC1(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C#N)c2)C=C(C(CCC2CC2)c2ccccc2)C=CC1
• InChI: InChI=1S/C31H29F3N4O/c1-30(16-6-10-24(19-30)26(15-14-21-12-13-21)23-8-3-2-4-9-23)36-29(39)27-18-28(31(32,33)34)37-38(27)25-11-5-7-22(17-25)20-35/h2-11,17-19,21,26H,12-16H2,1H3,(H,36,39)
• InChIKey: LUEDDGKZNDLUKJ-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-[3-(3-cyclopropyl-1-phenylpropyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-cyanophenyl)-N-[3-(3-cyclopropyl-1-phenylpropyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 162618252) is 1-(3-cyanophenyl)-N-[3-(3-cyclopropyl-1-phenylpropyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-cyanophenyl)-N-[3-(3-cyclopropyl-1-phenylpropyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-cyanophenyl)-N-[3-(3-cyclopropyl-1-phenylpropyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CC1(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C#N)c2)C=C(C(CCC2CC2)c2ccccc2)C=CC1.

What is the InChIKey of 1-(3-cyanophenyl)-N-[3-(3-cyclopropyl-1-phenylpropyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is LUEDDGKZNDLUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O/c1-30(16-6-10-24(19-30)26(15-14-21-12-13-21)23-8-3-2-4-9-23)36-29(39)27-18-28(31(32,33)34)37-38(27)25-11-5-7-22(17-25)20-35/h2-11,17-19,21,26H,12-16H2,1H3,(H,36,39).

What are the key properties of 1-(3-cyanophenyl)-N-[3-(3-cyclopropyl-1-phenylpropyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(3-cyanophenyl)-N-[3-(3-cyclopropyl-1-phenylpropyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 530.59 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyanophenyl)-N-[3-(3-cyclopropyl-1-phenylpropyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 162618252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).