(4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one

C21H21N3O — CID 6372735

IUPAC(4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C21H21N3O/c1-16-20(21(25)24(22-16)19-9-5-4-6-10-19)11-7-8-17-12-14-18(15-13-17)23(2)3/h4-15H,1-3H3/b8-7+,20-11+
InChIKeyBBOIFOBVWJBYCF-PLOBCEGZSA-N
MW331.42 g/mol
LogP4.11
Rot. Bonds4

About (4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 6372735) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID6372735
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C21H21N3O/c1-16-20(21(25)24(22-16)19-9-5-4-6-10-19)11-7-8-17-12-14-18(15-13-17)23(2)3/h4-15H,1-3H3/b8-7+,20-11+
InChIKeyBBOIFOBVWJBYCF-PLOBCEGZSA-N
XLogP4.11
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methyl-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 (4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one (CID 6372735) is (4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccc(N(C)C)cc1.
What is the InChIKey of (4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is BBOIFOBVWJBYCF-PLOBCEGZSA-N. The full InChI is InChI=1S/C21H21N3O/c1-16-20(21(25)24(22-16)19-9-5-4-6-10-19)11-7-8-17-12-14-18(15-13-17)23(2)3/h4-15H,1-3H3/b8-7+,20-11+.
What are the key properties of (4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 331.42 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 6372735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).