4-[(2,6-dichlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one

C18H16Cl2N3O+ — CID 3738549

IUPAC4-[(2,6-dichlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one
SMILESCC1=[N+](C)N(c2ccccc2)C(=O)C1/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl2N3O/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/h3-11,17H,1-2H3/q+1/b21-11+
InChIKeyNUHLJLPQJFXWKP-SRZZPIQSSA-N
MW361.25 g/mol
LogP3.85
Rot. Bonds3

About 4-[(2,6-dichlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one

4-[(2,6-dichlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one (PubChem CID 3738549) has the molecular formula C18H16Cl2N3O+ and a molecular weight of 361.25 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one
PubChem CID3738549
Molecular FormulaC18H16Cl2N3O+
Molecular Weight361.25 g/mol
Exact Mass360.07
IUPAC Name4-[(2,6-dichlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one
SMILESCC1=[N+](C)N(c2ccccc2)C(=O)C1/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl2N3O/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/h3-11,17H,1-2H3/q+1/b21-11+
InChIKeyNUHLJLPQJFXWKP-SRZZPIQSSA-N
XLogP3.85
TPSA35.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one (CID 3738549) is 4-[(2,6-dichlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one is CC1=[N+](C)N(c2ccccc2)C(=O)C1/N=C/c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one?
The InChIKey is NUHLJLPQJFXWKP-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H16Cl2N3O/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/h3-11,17H,1-2H3/q+1/b21-11+.
What are the key properties of 4-[(2,6-dichlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one?
4-[(2,6-dichlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one has a molecular weight of 361.25 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one is sourced from PubChem (CID 3738549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).