4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-prop-2-enoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C32H32N4O3 — CID 3349800

IUPAC4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-prop-2-enoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESC=CCOc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C32H32N4O3/c1-6-21-39-27-19-17-24(18-20-27)30(28-22(2)33(4)35(31(28)37)25-13-9-7-10-14-25)29-23(3)34(5)36(32(29)38)26-15-11-8-12-16-26/h6-20,30H,1,21H2,2-5H3
InChIKeyUTNWJISSFROKAO-UHFFFAOYSA-N
MW520.63 g/mol
LogP5.03
Rot. Bonds8

About 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-prop-2-enoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-prop-2-enoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 3349800) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-prop-2-enoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-prop-2-enoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID3349800
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-prop-2-enoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESC=CCOc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C32H32N4O3/c1-6-21-39-27-19-17-24(18-20-27)30(28-22(2)33(4)35(31(28)37)25-13-9-7-10-14-25)29-23(3)34(5)36(32(29)38)26-15-11-8-12-16-26/h6-20,30H,1,21H2,2-5H3
InChIKeyUTNWJISSFROKAO-UHFFFAOYSA-N
XLogP5.03
TPSA63.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-prop-2-enoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-prop-2-enoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-prop-2-enoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 3349800) is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-prop-2-enoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-prop-2-enoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-prop-2-enoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is C=CCOc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-prop-2-enoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is UTNWJISSFROKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-6-21-39-27-19-17-24(18-20-27)30(28-22(2)33(4)35(31(28)37)25-13-9-7-10-14-25)29-23(3)34(5)36(32(29)38)26-15-11-8-12-16-26/h6-20,30H,1,21H2,2-5H3.
What are the key properties of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-prop-2-enoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-prop-2-enoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 520.63 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-prop-2-enoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 3349800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).