(4Z)-2-(4-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-5-phenylpyrazol-3-one

C23H17ClN2O2 — CID 52945968

IUPAC(4Z)-2-(4-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-5-phenylpyrazol-3-one
SMILESCOc1ccc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2c2ccccc2)cc1
InChIInChI=1S/C23H17ClN2O2/c1-28-20-13-7-16(8-14-20)15-21-22(17-5-3-2-4-6-17)25-26(23(21)27)19-11-9-18(24)10-12-19/h2-15H,1H3/b21-15-
InChIKeyBJDVCIRKGLQJFQ-QNGOZBTKSA-N
MW388.85 g/mol
LogP5.18
Rot. Bonds4

About (4Z)-2-(4-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-5-phenylpyrazol-3-one

(4Z)-2-(4-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-5-phenylpyrazol-3-one (PubChem CID 52945968) has the molecular formula C23H17ClN2O2 and a molecular weight of 388.85 g/mol. Its IUPAC name is (4Z)-2-(4-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-5-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(4-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-5-phenylpyrazol-3-one
PubChem CID52945968
Molecular FormulaC23H17ClN2O2
Molecular Weight388.85 g/mol
Exact Mass388.10
IUPAC Name(4Z)-2-(4-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-5-phenylpyrazol-3-one
SMILESCOc1ccc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2c2ccccc2)cc1
InChIInChI=1S/C23H17ClN2O2/c1-28-20-13-7-16(8-14-20)15-21-22(17-5-3-2-4-6-17)25-26(23(21)27)19-11-9-18(24)10-12-19/h2-15H,1H3/b21-15-
InChIKeyBJDVCIRKGLQJFQ-QNGOZBTKSA-N
XLogP5.18
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.85
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

4-(4-Methoxy-benzylidene)-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 5395481
(4E)-4-(4-methoxybenzylidene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 5386456
4-(3-Chloro-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10861494
3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxamide
CID 22330717
2-Chloro-N-(3-{N'-[(E)-(4-methoxyphenyl)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 46496325
N-(4-chlorophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]hexanamide
CID 155555898
3-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxamide
CID 168277807
5-(4-Methoxyphenyl)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 10308159
1,2-Bis(4-chlorophenyl)-5-hydroxy-4-(4-methoxybenzoyl)pyrazol-3-one
CID 16078812
4-(4-Butoxybenzoyl)-1,2-bis(4-chlorophenyl)-5-hydroxy-pyrazol-3-one
CID 16078813
6-chloro-3-[4,5-dihydro-5-(4-methoxyphenyl)-1-(1-oxopropyl)-1H-pyrazol-3-yl]-4-phenyl-2(1H)-quinolinone
CID 4246127
N-(4-Chlorophenyl)-2-[5-(3-methoxybenzyl)-3-methyl-6-oxo-6H-pyridazin-1-yl]-acetamide
CID 44236328

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-5-phenylpyrazol-3-one?
The IUPAC name of (4Z)-2-(4-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-5-phenylpyrazol-3-one (CID 52945968) is (4Z)-2-(4-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-5-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-2-(4-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-5-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-2-(4-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-5-phenylpyrazol-3-one is COc1ccc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2c2ccccc2)cc1.
What is the InChIKey of (4Z)-2-(4-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-5-phenylpyrazol-3-one?
The InChIKey is BJDVCIRKGLQJFQ-QNGOZBTKSA-N. The full InChI is InChI=1S/C23H17ClN2O2/c1-28-20-13-7-16(8-14-20)15-21-22(17-5-3-2-4-6-17)25-26(23(21)27)19-11-9-18(24)10-12-19/h2-15H,1H3/b21-15-.
What are the key properties of (4Z)-2-(4-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-5-phenylpyrazol-3-one?
(4Z)-2-(4-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-5-phenylpyrazol-3-one has a molecular weight of 388.85 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-5-phenylpyrazol-3-one is sourced from PubChem (CID 52945968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).