1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-2-phenylpyrazol-3-one

C21H20N2O2 — CID 6433853

IUPAC1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-2-phenylpyrazol-3-one
SMILESCc1ccc(C(=O)/C=C/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H20N2O2/c1-15-9-11-17(12-10-15)20(24)14-13-19-16(2)22(3)23(21(19)25)18-7-5-4-6-8-18/h4-14H,1-3H3/b14-13+
InChIKeyDZCKPPBPWVCUSJ-BUHFOSPRSA-N
MW332.40 g/mol
LogP3.69
Rot. Bonds4

About 1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-2-phenylpyrazol-3-one (PubChem CID 6433853) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-2-phenylpyrazol-3-one
PubChem CID6433853
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-2-phenylpyrazol-3-one
SMILESCc1ccc(C(=O)/C=C/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H20N2O2/c1-15-9-11-17(12-10-15)20(24)14-13-19-16(2)22(3)23(21(19)25)18-7-5-4-6-8-18/h4-14H,1-3H3/b14-13+
InChIKeyDZCKPPBPWVCUSJ-BUHFOSPRSA-N
XLogP3.69
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1369600
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
(Z)-1-phenyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 92966364
[(Z)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]urea
CID 6267835
4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 12933291
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide
CID 5470417
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 1127294
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)but-2-enamide
CID 75611382
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 2543092

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-2-phenylpyrazol-3-one (CID 6433853) is 1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-2-phenylpyrazol-3-one is Cc1ccc(C(=O)/C=C/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-2-phenylpyrazol-3-one?
The InChIKey is DZCKPPBPWVCUSJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-15-9-11-17(12-10-15)20(24)14-13-19-16(2)22(3)23(21(19)25)18-7-5-4-6-8-18/h4-14H,1-3H3/b14-13+.
What are the key properties of 1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-2-phenylpyrazol-3-one has a molecular weight of 332.40 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 6433853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).