4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C18H16ClN3O — CID 710100

IUPAC4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H16ClN3O/c1-13-17(20-12-14-8-6-7-11-16(14)19)18(23)22(21(13)2)15-9-4-3-5-10-15/h3-12H,1-2H3/b20-12+
InChIKeyXWIFJZBWNRFBES-UDWIEESQSA-N
MW325.80 g/mol
LogP3.89
Rot. Bonds3

About 4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 710100) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID710100
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H16ClN3O/c1-13-17(20-12-14-8-6-7-11-16(14)19)18(23)22(21(13)2)15-9-4-3-5-10-15/h3-12H,1-2H3/b20-12+
InChIKeyXWIFJZBWNRFBES-UDWIEESQSA-N
XLogP3.89
TPSA39.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 710100) is 4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is XWIFJZBWNRFBES-UDWIEESQSA-N. The full InChI is InChI=1S/C18H16ClN3O/c1-13-17(20-12-14-8-6-7-11-16(14)19)18(23)22(21(13)2)15-9-4-3-5-10-15/h3-12H,1-2H3/b20-12+.
What are the key properties of 4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 325.80 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 710100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).