1-(2,3-dimethylphenyl)-5-(4-phenylphenyl)-N-(3-phenylpropyl)pyrazole-4-carboxamide

C33H31N3O — CID 11465875

IUPAC1-(2,3-dimethylphenyl)-5-(4-phenylphenyl)-N-(3-phenylpropyl)pyrazole-4-carboxamide
SMILESCc1cccc(-n2ncc(C(=O)NCCCc3ccccc3)c2-c2ccc(-c3ccccc3)cc2)c1C
InChIInChI=1S/C33H31N3O/c1-24-11-9-17-31(25(24)2)36-32(29-20-18-28(19-21-29)27-15-7-4-8-16-27)30(23-35-36)33(37)34-22-10-14-26-12-5-3-6-13-26/h3-9,11-13,15-21,23H,10,14,22H2,1-2H3,(H,34,37)
InChIKeyPEUBSOYDGKVQFT-UHFFFAOYSA-N
MW485.63 g/mol
LogP7.19
Rot. Bonds8

About 1-(2,3-dimethylphenyl)-5-(4-phenylphenyl)-N-(3-phenylpropyl)pyrazole-4-carboxamide

1-(2,3-dimethylphenyl)-5-(4-phenylphenyl)-N-(3-phenylpropyl)pyrazole-4-carboxamide (PubChem CID 11465875) has the molecular formula C33H31N3O and a molecular weight of 485.63 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-5-(4-phenylphenyl)-N-(3-phenylpropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-5-(4-phenylphenyl)-N-(3-phenylpropyl)pyrazole-4-carboxamide
PubChem CID11465875
Molecular FormulaC33H31N3O
Molecular Weight485.63 g/mol
Exact Mass485.25
IUPAC Name1-(2,3-dimethylphenyl)-5-(4-phenylphenyl)-N-(3-phenylpropyl)pyrazole-4-carboxamide
SMILESCc1cccc(-n2ncc(C(=O)NCCCc3ccccc3)c2-c2ccc(-c3ccccc3)cc2)c1C
InChIInChI=1S/C33H31N3O/c1-24-11-9-17-31(25(24)2)36-32(29-20-18-28(19-21-29)27-15-7-4-8-16-27)30(23-35-36)33(37)34-22-10-14-26-12-5-3-6-13-26/h3-9,11-13,15-21,23H,10,14,22H2,1-2H3,(H,34,37)
InChIKeyPEUBSOYDGKVQFT-UHFFFAOYSA-N
XLogP7.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-5-(4-phenylphenyl)-N-(3-phenylpropyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2,3-dimethylphenyl)-5-(4-phenylphenyl)-N-(3-phenylpropyl)pyrazole-4-carboxamide (CID 11465875) is 1-(2,3-dimethylphenyl)-5-(4-phenylphenyl)-N-(3-phenylpropyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-5-(4-phenylphenyl)-N-(3-phenylpropyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2,3-dimethylphenyl)-5-(4-phenylphenyl)-N-(3-phenylpropyl)pyrazole-4-carboxamide is Cc1cccc(-n2ncc(C(=O)NCCCc3ccccc3)c2-c2ccc(-c3ccccc3)cc2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-5-(4-phenylphenyl)-N-(3-phenylpropyl)pyrazole-4-carboxamide?
The InChIKey is PEUBSOYDGKVQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O/c1-24-11-9-17-31(25(24)2)36-32(29-20-18-28(19-21-29)27-15-7-4-8-16-27)30(23-35-36)33(37)34-22-10-14-26-12-5-3-6-13-26/h3-9,11-13,15-21,23H,10,14,22H2,1-2H3,(H,34,37).
What are the key properties of 1-(2,3-dimethylphenyl)-5-(4-phenylphenyl)-N-(3-phenylpropyl)pyrazole-4-carboxamide?
1-(2,3-dimethylphenyl)-5-(4-phenylphenyl)-N-(3-phenylpropyl)pyrazole-4-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-5-(4-phenylphenyl)-N-(3-phenylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 11465875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).