4-[(2-chloro-6-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C18H15ClFN3O — CID 544927

IUPAC4-[(2-chloro-6-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2c(F)cccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H15ClFN3O/c1-12-17(21-11-14-15(19)9-6-10-16(14)20)18(24)23(22(12)2)13-7-4-3-5-8-13/h3-11H,1-2H3/b21-11+
InChIKeyRECNKXZDSGMFQW-SRZZPIQSSA-N
MW343.79 g/mol
LogP4.03
Rot. Bonds3

About 4-[(2-chloro-6-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(2-chloro-6-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 544927) has the molecular formula C18H15ClFN3O and a molecular weight of 343.79 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID544927
Molecular FormulaC18H15ClFN3O
Molecular Weight343.79 g/mol
Exact Mass343.09
IUPAC Name4-[(2-chloro-6-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2c(F)cccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H15ClFN3O/c1-12-17(21-11-14-15(19)9-6-10-16(14)20)18(24)23(22(12)2)13-7-4-3-5-8-13/h3-11H,1-2H3/b21-11+
InChIKeyRECNKXZDSGMFQW-SRZZPIQSSA-N
XLogP4.03
TPSA39.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 54.03
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-chloro-6-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 544927) is 4-[(2-chloro-6-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2c(F)cccc2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is RECNKXZDSGMFQW-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H15ClFN3O/c1-12-17(21-11-14-15(19)9-6-10-16(14)20)18(24)23(22(12)2)13-7-4-3-5-8-13/h3-11H,1-2H3/b21-11+.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(2-chloro-6-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 343.79 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 544927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).