(4Z)-4-[1-(4-chlorophenyl)ethylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one

C18H14ClN3O3 — CID 66559932

IUPAC(4Z)-4-[1-(4-chlorophenyl)ethylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(/C)c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O3/c1-11(13-3-5-14(19)6-4-13)17-12(2)20-21(18(17)23)15-7-9-16(10-8-15)22(24)25/h3-10H,1-2H3/b17-11-
InChIKeyCVWOVBSWYMPGIY-BOPFTXTBSA-N
MW355.78 g/mol
LogP4.44
Rot. Bonds3

About (4Z)-4-[1-(4-chlorophenyl)ethylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one

(4Z)-4-[1-(4-chlorophenyl)ethylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one (PubChem CID 66559932) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is (4Z)-4-[1-(4-chlorophenyl)ethylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[1-(4-chlorophenyl)ethylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
PubChem CID66559932
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name(4Z)-4-[1-(4-chlorophenyl)ethylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(/C)c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O3/c1-11(13-3-5-14(19)6-4-13)17-12(2)20-21(18(17)23)15-7-9-16(10-8-15)22(24)25/h3-10H,1-2H3/b17-11-
InChIKeyCVWOVBSWYMPGIY-BOPFTXTBSA-N
XLogP4.44
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 54.44
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1-(4-chlorophenyl)ethylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one?
The IUPAC name of (4Z)-4-[1-(4-chlorophenyl)ethylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one (CID 66559932) is (4Z)-4-[1-(4-chlorophenyl)ethylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one.
What is the SMILES notation for (4Z)-4-[1-(4-chlorophenyl)ethylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one?
The canonical SMILES for (4Z)-4-[1-(4-chlorophenyl)ethylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one is CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(/C)c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-4-[1-(4-chlorophenyl)ethylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one?
The InChIKey is CVWOVBSWYMPGIY-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c1-11(13-3-5-14(19)6-4-13)17-12(2)20-21(18(17)23)15-7-9-16(10-8-15)22(24)25/h3-10H,1-2H3/b17-11-.
What are the key properties of (4Z)-4-[1-(4-chlorophenyl)ethylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one?
(4Z)-4-[1-(4-chlorophenyl)ethylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one has a molecular weight of 355.78 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[1-(4-chlorophenyl)ethylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one is sourced from PubChem (CID 66559932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).