1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one

C22H19N3O — CID 690763

IUPAC1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2cccc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H19N3O/c1-16-21(22(26)25(24(16)2)19-12-4-3-5-13-19)23-15-18-11-8-10-17-9-6-7-14-20(17)18/h3-15H,1-2H3/b23-15+
InChIKeyZYDMCNSESYBGKM-HZHRSRAPSA-N
MW341.41 g/mol
LogP4.39
Rot. Bonds3

About 1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one

1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one (PubChem CID 690763) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
PubChem CID690763
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2cccc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H19N3O/c1-16-21(22(26)25(24(16)2)19-12-4-3-5-13-19)23-15-18-11-8-10-17-9-6-7-14-20(17)18/h3-15H,1-2H3/b23-15+
InChIKeyZYDMCNSESYBGKM-HZHRSRAPSA-N
XLogP4.39
TPSA39.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
4-(1,2-dihydroacenaphthylen-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1099344
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097
4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1286562
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate
CID 139070005
4-[(8-hydroxyquinolin-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 137274143
4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3526394
4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 56689092
4-[(3-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1098360
copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)
CID 139200657
4-[[4-(furan-2-yl)-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23827136
4-[[4-(2-bromophenyl)-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23799578

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one (CID 690763) is 1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one is Cc1c(/N=C/c2cccc3ccccc23)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one?
The InChIKey is ZYDMCNSESYBGKM-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H19N3O/c1-16-21(22(26)25(24(16)2)19-12-4-3-5-13-19)23-15-18-11-8-10-17-9-6-7-14-20(17)18/h3-15H,1-2H3/b23-15+.
What are the key properties of 1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one?
1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one has a molecular weight of 341.41 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one is sourced from PubChem (CID 690763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).