2-chloro-5-[(4Z)-3-methyl-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-5-oxopyrazol-1-yl]benzoate

C20H13ClN3O5- — CID 7256401

IUPAC2-chloro-5-[(4Z)-3-methyl-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-5-oxopyrazol-1-yl]benzoate
SMILESCC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C\C=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H14ClN3O5/c1-12-16(7-3-5-13-4-2-6-15(10-13)24(28)29)19(25)23(22-12)14-8-9-18(21)17(11-14)20(26)27/h2-11H,1H3,(H,26,27)/p-1/b5-3+,16-7-
InChIKeyWSIQANBKCHOMPU-JLJGJNDSSA-M
MW410.79 g/mol
LogP2.97
Rot. Bonds5

About 2-chloro-5-[(4Z)-3-methyl-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-5-oxopyrazol-1-yl]benzoate

2-chloro-5-[(4Z)-3-methyl-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-5-oxopyrazol-1-yl]benzoate (PubChem CID 7256401) has the molecular formula C20H13ClN3O5- and a molecular weight of 410.79 g/mol. Its IUPAC name is 2-chloro-5-[(4Z)-3-methyl-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-5-oxopyrazol-1-yl]benzoate.

Molecular Properties

Compound Name2-chloro-5-[(4Z)-3-methyl-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-5-oxopyrazol-1-yl]benzoate
PubChem CID7256401
Molecular FormulaC20H13ClN3O5-
Molecular Weight410.79 g/mol
Exact Mass410.05
IUPAC Name2-chloro-5-[(4Z)-3-methyl-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-5-oxopyrazol-1-yl]benzoate
SMILESCC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C\C=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H14ClN3O5/c1-12-16(7-3-5-13-4-2-6-15(10-13)24(28)29)19(25)23(22-12)14-8-9-18(21)17(11-14)20(26)27/h2-11H,1H3,(H,26,27)/p-1/b5-3+,16-7-
InChIKeyWSIQANBKCHOMPU-JLJGJNDSSA-M
XLogP2.97
TPSA115.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.79
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[(4Z)-3-methyl-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-5-oxopyrazol-1-yl]benzoate 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

2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid
CID 97465873
2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7115472
2-chloro-5-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7219101
(4E)-2-(4-ethylphenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
CID 6538028
2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7123048
(4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 135475158
2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50886767
2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135414141
ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate
CID 71833163
2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6737576
(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one
CID 5430014
(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135400272

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4Z)-3-methyl-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-5-oxopyrazol-1-yl]benzoate?
The IUPAC name of 2-chloro-5-[(4Z)-3-methyl-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-5-oxopyrazol-1-yl]benzoate (CID 7256401) is 2-chloro-5-[(4Z)-3-methyl-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-5-oxopyrazol-1-yl]benzoate.
What is the SMILES notation for 2-chloro-5-[(4Z)-3-methyl-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-5-oxopyrazol-1-yl]benzoate?
The canonical SMILES for 2-chloro-5-[(4Z)-3-methyl-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-5-oxopyrazol-1-yl]benzoate is CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C\C=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-5-[(4Z)-3-methyl-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-5-oxopyrazol-1-yl]benzoate?
The InChIKey is WSIQANBKCHOMPU-JLJGJNDSSA-M. The full InChI is InChI=1S/C20H14ClN3O5/c1-12-16(7-3-5-13-4-2-6-15(10-13)24(28)29)19(25)23(22-12)14-8-9-18(21)17(11-14)20(26)27/h2-11H,1H3,(H,26,27)/p-1/b5-3+,16-7-.
What are the key properties of 2-chloro-5-[(4Z)-3-methyl-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-5-oxopyrazol-1-yl]benzoate?
2-chloro-5-[(4Z)-3-methyl-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-5-oxopyrazol-1-yl]benzoate has a molecular weight of 410.79 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4Z)-3-methyl-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-5-oxopyrazol-1-yl]benzoate is sourced from PubChem (CID 7256401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).