1-(3,5-diphenylpyrazole-1-carbonyl)-4-methyl-6-phenylcyclohex-3-ene-1-carboxylic acid

C30H26N2O3 — CID 12036244

IUPAC1-(3,5-diphenylpyrazole-1-carbonyl)-4-methyl-6-phenylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(C(=O)O)(C(=O)n2nc(-c3ccccc3)cc2-c2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C30H26N2O3/c1-21-17-18-30(29(34)35,25(19-21)22-11-5-2-6-12-22)28(33)32-27(24-15-9-4-10-16-24)20-26(31-32)23-13-7-3-8-14-23/h2-17,20,25H,18-19H2,1H3,(H,34,35)
InChIKeyDPBIBTOJKBMGGO-UHFFFAOYSA-N
MW462.55 g/mol
LogP6.45
Rot. Bonds5

About 1-(3,5-diphenylpyrazole-1-carbonyl)-4-methyl-6-phenylcyclohex-3-ene-1-carboxylic acid

1-(3,5-diphenylpyrazole-1-carbonyl)-4-methyl-6-phenylcyclohex-3-ene-1-carboxylic acid (PubChem CID 12036244) has the molecular formula C30H26N2O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-(3,5-diphenylpyrazole-1-carbonyl)-4-methyl-6-phenylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-diphenylpyrazole-1-carbonyl)-4-methyl-6-phenylcyclohex-3-ene-1-carboxylic acid
PubChem CID12036244
Molecular FormulaC30H26N2O3
Molecular Weight462.55 g/mol
Exact Mass462.19
IUPAC Name1-(3,5-diphenylpyrazole-1-carbonyl)-4-methyl-6-phenylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(C(=O)O)(C(=O)n2nc(-c3ccccc3)cc2-c2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C30H26N2O3/c1-21-17-18-30(29(34)35,25(19-21)22-11-5-2-6-12-22)28(33)32-27(24-15-9-4-10-16-24)20-26(31-32)23-13-7-3-8-14-23/h2-17,20,25H,18-19H2,1H3,(H,34,35)
InChIKeyDPBIBTOJKBMGGO-UHFFFAOYSA-N
XLogP6.45
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diphenylpyrazole-1-carbonyl)-4-methyl-6-phenylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1-(3,5-diphenylpyrazole-1-carbonyl)-4-methyl-6-phenylcyclohex-3-ene-1-carboxylic acid (CID 12036244) is 1-(3,5-diphenylpyrazole-1-carbonyl)-4-methyl-6-phenylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-(3,5-diphenylpyrazole-1-carbonyl)-4-methyl-6-phenylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1-(3,5-diphenylpyrazole-1-carbonyl)-4-methyl-6-phenylcyclohex-3-ene-1-carboxylic acid is CC1=CCC(C(=O)O)(C(=O)n2nc(-c3ccccc3)cc2-c2ccccc2)C(c2ccccc2)C1.
What is the InChIKey of 1-(3,5-diphenylpyrazole-1-carbonyl)-4-methyl-6-phenylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is DPBIBTOJKBMGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3/c1-21-17-18-30(29(34)35,25(19-21)22-11-5-2-6-12-22)28(33)32-27(24-15-9-4-10-16-24)20-26(31-32)23-13-7-3-8-14-23/h2-17,20,25H,18-19H2,1H3,(H,34,35).
What are the key properties of 1-(3,5-diphenylpyrazole-1-carbonyl)-4-methyl-6-phenylcyclohex-3-ene-1-carboxylic acid?
1-(3,5-diphenylpyrazole-1-carbonyl)-4-methyl-6-phenylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diphenylpyrazole-1-carbonyl)-4-methyl-6-phenylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 12036244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).