(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one

C18H13ClN2O3 — CID 5400944

IUPAC(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C18H13ClN2O3/c1-11-15(8-12-2-7-16-17(9-12)24-10-23-16)18(22)21(20-11)14-5-3-13(19)4-6-14/h2-9H,10H2,1H3/b15-8-
InChIKeyNGZZHPSKKWCJJE-NVNXTCNLSA-N
MW340.77 g/mol
LogP3.87
Rot. Bonds2

About (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one

(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one (PubChem CID 5400944) has the molecular formula C18H13ClN2O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one
PubChem CID5400944
Molecular FormulaC18H13ClN2O3
Molecular Weight340.77 g/mol
Exact Mass340.06
IUPAC Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C18H13ClN2O3/c1-11-15(8-12-2-7-16-17(9-12)24-10-23-16)18(22)21(20-11)14-5-3-13(19)4-6-14/h2-9H,10H2,1H3/b15-8-
InChIKeyNGZZHPSKKWCJJE-NVNXTCNLSA-N
XLogP3.87
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-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

Related Compounds

4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one
CID 6614916
3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346626
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746
(4Z)-4-benzylidene-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6116222
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2,5-diphenylpyrazol-3-one
CID 5340951
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
(4Z)-2-(4-chlorophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135832991
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one
CID 5343917
(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one
CID 143349003
2-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methylidene]-5-methylpyrazol-3-one
CID 839737
2-(3-chlorophenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one
CID 5172098

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one (CID 5400944) is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one is CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one?
The InChIKey is NGZZHPSKKWCJJE-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H13ClN2O3/c1-11-15(8-12-2-7-16-17(9-12)24-10-23-16)18(22)21(20-11)14-5-3-13(19)4-6-14/h2-9H,10H2,1H3/b15-8-.
What are the key properties of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one?
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one has a molecular weight of 340.77 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 5400944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).