4-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C27H21ClN4O2 — CID 5472419

IUPAC4-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(N2C(=O)/C(=C/c3ccc(Cl)cc3)N=C2c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H21ClN4O2/c1-18-24(27(34)32(30(18)2)22-11-7-4-8-12-22)31-25(20-9-5-3-6-10-20)29-23(26(31)33)17-19-13-15-21(28)16-14-19/h3-17H,1-2H3/b23-17-
InChIKeyYLMIJMQLANERLO-QJOMJCCJSA-N
MW468.94 g/mol
LogP4.97
Rot. Bonds4

About 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 5472419) has the molecular formula C27H21ClN4O2 and a molecular weight of 468.94 g/mol. Its IUPAC name is 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID5472419
Molecular FormulaC27H21ClN4O2
Molecular Weight468.94 g/mol
Exact Mass468.14
IUPAC Name4-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(N2C(=O)/C(=C/c3ccc(Cl)cc3)N=C2c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H21ClN4O2/c1-18-24(27(34)32(30(18)2)22-11-7-4-8-12-22)31-25(20-9-5-3-6-10-20)29-23(26(31)33)17-19-13-15-21(28)16-14-19/h3-17H,1-2H3/b23-17-
InChIKeyYLMIJMQLANERLO-QJOMJCCJSA-N
XLogP4.97
TPSA59.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 5472419) is 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(N2C(=O)/C(=C/c3ccc(Cl)cc3)N=C2c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is YLMIJMQLANERLO-QJOMJCCJSA-N. The full InChI is InChI=1S/C27H21ClN4O2/c1-18-24(27(34)32(30(18)2)22-11-7-4-8-12-22)31-25(20-9-5-3-6-10-20)29-23(26(31)33)17-19-13-15-21(28)16-14-19/h3-17H,1-2H3/b23-17-.
What are the key properties of 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 468.94 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 5472419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).