1-[(4-acetylphenyl)methyl]-N-(4-tert-butylcyclohexyl)-3-(3,4,5-trifluorophenyl)pyrazole-5-carboxamide

C29H32F3N3O2 — CID 70954661

IUPAC1-[(4-acetylphenyl)methyl]-N-(4-tert-butylcyclohexyl)-3-(3,4,5-trifluorophenyl)pyrazole-5-carboxamide
SMILESCC(=O)c1ccc(Cn2nc(-c3cc(F)c(F)c(F)c3)cc2C(=O)NC2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C29H32F3N3O2/c1-17(36)19-7-5-18(6-8-19)16-35-26(15-25(34-35)20-13-23(30)27(32)24(31)14-20)28(37)33-22-11-9-21(10-12-22)29(2,3)4/h5-8,13-15,21-22H,9-12,16H2,1-4H3,(H,33,37)
InChIKeyFEXNQCAJGURJGR-UHFFFAOYSA-N
MW511.59 g/mol
LogP6.55
Rot. Bonds6

About 1-[(4-acetylphenyl)methyl]-N-(4-tert-butylcyclohexyl)-3-(3,4,5-trifluorophenyl)pyrazole-5-carboxamide

1-[(4-acetylphenyl)methyl]-N-(4-tert-butylcyclohexyl)-3-(3,4,5-trifluorophenyl)pyrazole-5-carboxamide (PubChem CID 70954661) has the molecular formula C29H32F3N3O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 1-[(4-acetylphenyl)methyl]-N-(4-tert-butylcyclohexyl)-3-(3,4,5-trifluorophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-acetylphenyl)methyl]-N-(4-tert-butylcyclohexyl)-3-(3,4,5-trifluorophenyl)pyrazole-5-carboxamide
PubChem CID70954661
Molecular FormulaC29H32F3N3O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name1-[(4-acetylphenyl)methyl]-N-(4-tert-butylcyclohexyl)-3-(3,4,5-trifluorophenyl)pyrazole-5-carboxamide
SMILESCC(=O)c1ccc(Cn2nc(-c3cc(F)c(F)c(F)c3)cc2C(=O)NC2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C29H32F3N3O2/c1-17(36)19-7-5-18(6-8-19)16-35-26(15-25(34-35)20-13-23(30)27(32)24(31)14-20)28(37)33-22-11-9-21(10-12-22)29(2,3)4/h5-8,13-15,21-22H,9-12,16H2,1-4H3,(H,33,37)
InChIKeyFEXNQCAJGURJGR-UHFFFAOYSA-N
XLogP6.55
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-acetylphenyl)methyl]-N-(4-tert-butylcyclohexyl)-3-(3,4,5-trifluorophenyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(4-acetylphenyl)methyl]-N-(4-tert-butylcyclohexyl)-3-(3,4,5-trifluorophenyl)pyrazole-5-carboxamide (CID 70954661) is 1-[(4-acetylphenyl)methyl]-N-(4-tert-butylcyclohexyl)-3-(3,4,5-trifluorophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-acetylphenyl)methyl]-N-(4-tert-butylcyclohexyl)-3-(3,4,5-trifluorophenyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-acetylphenyl)methyl]-N-(4-tert-butylcyclohexyl)-3-(3,4,5-trifluorophenyl)pyrazole-5-carboxamide is CC(=O)c1ccc(Cn2nc(-c3cc(F)c(F)c(F)c3)cc2C(=O)NC2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of 1-[(4-acetylphenyl)methyl]-N-(4-tert-butylcyclohexyl)-3-(3,4,5-trifluorophenyl)pyrazole-5-carboxamide?
The InChIKey is FEXNQCAJGURJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O2/c1-17(36)19-7-5-18(6-8-19)16-35-26(15-25(34-35)20-13-23(30)27(32)24(31)14-20)28(37)33-22-11-9-21(10-12-22)29(2,3)4/h5-8,13-15,21-22H,9-12,16H2,1-4H3,(H,33,37).
What are the key properties of 1-[(4-acetylphenyl)methyl]-N-(4-tert-butylcyclohexyl)-3-(3,4,5-trifluorophenyl)pyrazole-5-carboxamide?
1-[(4-acetylphenyl)methyl]-N-(4-tert-butylcyclohexyl)-3-(3,4,5-trifluorophenyl)pyrazole-5-carboxamide has a molecular weight of 511.59 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-acetylphenyl)methyl]-N-(4-tert-butylcyclohexyl)-3-(3,4,5-trifluorophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 70954661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).