(4Z)-4-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-2-(2-chlorophenyl)-5-methylpyrazol-3-one

C22H18Cl2N4O — CID 19578700

IUPAC(4Z)-4-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-2-(2-chlorophenyl)-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccccc2Cl)C(=O)/C1=C\c1c(C)nn(-c2ccc(C)cc2)c1Cl
InChIInChI=1S/C22H18Cl2N4O/c1-13-8-10-16(11-9-13)27-21(24)17(14(2)25-27)12-18-15(3)26-28(22(18)29)20-7-5-4-6-19(20)23/h4-12H,1-3H3/b18-12-
InChIKeyMPZZRFWGAOHZDM-PDGQHHTCSA-N
MW425.32 g/mol
LogP5.60
Rot. Bonds3

About (4Z)-4-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-2-(2-chlorophenyl)-5-methylpyrazol-3-one

(4Z)-4-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-2-(2-chlorophenyl)-5-methylpyrazol-3-one (PubChem CID 19578700) has the molecular formula C22H18Cl2N4O and a molecular weight of 425.32 g/mol. Its IUPAC name is (4Z)-4-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-2-(2-chlorophenyl)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-2-(2-chlorophenyl)-5-methylpyrazol-3-one
PubChem CID19578700
Molecular FormulaC22H18Cl2N4O
Molecular Weight425.32 g/mol
Exact Mass424.09
IUPAC Name(4Z)-4-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-2-(2-chlorophenyl)-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccccc2Cl)C(=O)/C1=C\c1c(C)nn(-c2ccc(C)cc2)c1Cl
InChIInChI=1S/C22H18Cl2N4O/c1-13-8-10-16(11-9-13)27-21(24)17(14(2)25-27)12-18-15(3)26-28(22(18)29)20-7-5-4-6-19(20)23/h4-12H,1-3H3/b18-12-
InChIKeyMPZZRFWGAOHZDM-PDGQHHTCSA-N
XLogP5.60
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.32
LogP ≤ 55.60
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'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-2-(2-chlorophenyl)-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-2-(2-chlorophenyl)-5-methylpyrazol-3-one (CID 19578700) is (4Z)-4-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-2-(2-chlorophenyl)-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-2-(2-chlorophenyl)-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-2-(2-chlorophenyl)-5-methylpyrazol-3-one is CC1=NN(c2ccccc2Cl)C(=O)/C1=C\c1c(C)nn(-c2ccc(C)cc2)c1Cl.
What is the InChIKey of (4Z)-4-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-2-(2-chlorophenyl)-5-methylpyrazol-3-one?
The InChIKey is MPZZRFWGAOHZDM-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H18Cl2N4O/c1-13-8-10-16(11-9-13)27-21(24)17(14(2)25-27)12-18-15(3)26-28(22(18)29)20-7-5-4-6-19(20)23/h4-12H,1-3H3/b18-12-.
What are the key properties of (4Z)-4-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-2-(2-chlorophenyl)-5-methylpyrazol-3-one?
(4Z)-4-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-2-(2-chlorophenyl)-5-methylpyrazol-3-one has a molecular weight of 425.32 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-2-(2-chlorophenyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 19578700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).