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

C18H17ClN3O+ — CID 3730021

IUPAC4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one
SMILESCC1=[N+](C)N(c2ccccc2)C(=O)C1/N=C/c1ccccc1Cl
InChIInChI=1S/C18H17ClN3O/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/h3-12,17H,1-2H3/q+1/b20-12+
InChIKeyDEWPWDDDYVSIMY-UDWIEESQSA-N
MW326.81 g/mol
LogP3.19
Rot. Bonds3

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

4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one (PubChem CID 3730021) has the molecular formula C18H17ClN3O+ and a molecular weight of 326.81 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one
PubChem CID3730021
Molecular FormulaC18H17ClN3O+
Molecular Weight326.81 g/mol
Exact Mass326.11
IUPAC Name4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one
SMILESCC1=[N+](C)N(c2ccccc2)C(=O)C1/N=C/c1ccccc1Cl
InChIInChI=1S/C18H17ClN3O/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/h3-12,17H,1-2H3/q+1/b20-12+
InChIKeyDEWPWDDDYVSIMY-UDWIEESQSA-N
XLogP3.19
TPSA35.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 53.19
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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Related Compounds

1,5-Dimethyl-2-phenyl-4-[(E)-3-phenyl-prop-2-en-(E)-ylideneamino]-2,4-dihydro-pyrazol-3-one
CID 6123792
4-(4-Chloro-benzylidene)-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 5285589
3H-Pyrazol-3-one, 4-[2-(2-chlorophenyl)diazenyl]-2,4-dihydro-5-methyl-2-phenyl-
CID 110843
4-{[1-(2,6-Dichloro-phenyl)-meth-(E)-ylidene]-amino}-1,5-dimethyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 3738549
(4Z)-2-(3-chlorophenyl)-5-methyl-4-[(2E)-3-phenylprop-2-en-1-ylidene]-2,4-dihydro-3H-pyrazol-3-one
CID 6485117
3H-Pyrazol-3-one, 4-[[(4-chlorophenyl)methylene]amino]-1,2-dihydro-1,5-dimethyl-2-phenyl-
CID 402956
Pyrazol-3(2H)-one, 4-(2-chloro-6-fluorobenzylidenamino)-1,5-dimethyl-2-phenyl-
CID 544927
(4Z)-4-(4-chlorobenzylidene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 5338721
4-[(2-chlorophenyl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 155679054
4-[(2-chlorophenyl)methyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 155679055
4-((4-Chlorophenyl)diazenyl)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 555898
4-[(2-chlorobenzylidene)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 710100

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one?
The IUPAC name of 4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one (CID 3730021) is 4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one.
What is the SMILES notation for 4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one?
The canonical SMILES for 4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one is CC1=[N+](C)N(c2ccccc2)C(=O)C1/N=C/c1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one?
The InChIKey is DEWPWDDDYVSIMY-UDWIEESQSA-N. The full InChI is InChI=1S/C18H17ClN3O/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/h3-12,17H,1-2H3/q+1/b20-12+.
What are the key properties of 4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one?
4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one has a molecular weight of 326.81 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one is sourced from PubChem (CID 3730021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).