1,5-dimethyl-2-phenyl-4-(pyridin-4-ylmethylideneamino)pyrazol-3-one

C17H16N4O — CID 544872

IUPAC1,5-dimethyl-2-phenyl-4-(pyridin-4-ylmethylideneamino)pyrazol-3-one
SMILESCc1c(/N=C/c2ccncc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C17H16N4O/c1-13-16(19-12-14-8-10-18-11-9-14)17(22)21(20(13)2)15-6-4-3-5-7-15/h3-12H,1-2H3/b19-12+
InChIKeyPYLDAHQOEFHNBK-XDHOZWIPSA-N
MW292.34 g/mol
LogP2.63
Rot. Bonds3

About 1,5-dimethyl-2-phenyl-4-(pyridin-4-ylmethylideneamino)pyrazol-3-one

1,5-dimethyl-2-phenyl-4-(pyridin-4-ylmethylideneamino)pyrazol-3-one (PubChem CID 544872) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 1,5-dimethyl-2-phenyl-4-(pyridin-4-ylmethylideneamino)pyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-2-phenyl-4-(pyridin-4-ylmethylideneamino)pyrazol-3-one
PubChem CID544872
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name1,5-dimethyl-2-phenyl-4-(pyridin-4-ylmethylideneamino)pyrazol-3-one
SMILESCc1c(/N=C/c2ccncc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C17H16N4O/c1-13-16(19-12-14-8-10-18-11-9-14)17(22)21(20(13)2)15-6-4-3-5-7-15/h3-12H,1-2H3/b19-12+
InChIKeyPYLDAHQOEFHNBK-XDHOZWIPSA-N
XLogP2.63
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,5-dimethyl-2-phenyl-4-(pyridin-4-ylmethylideneamino)pyrazol-3-one?
The IUPAC name of 1,5-dimethyl-2-phenyl-4-(pyridin-4-ylmethylideneamino)pyrazol-3-one (CID 544872) is 1,5-dimethyl-2-phenyl-4-(pyridin-4-ylmethylideneamino)pyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-2-phenyl-4-(pyridin-4-ylmethylideneamino)pyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-2-phenyl-4-(pyridin-4-ylmethylideneamino)pyrazol-3-one is Cc1c(/N=C/c2ccncc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-2-phenyl-4-(pyridin-4-ylmethylideneamino)pyrazol-3-one?
The InChIKey is PYLDAHQOEFHNBK-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H16N4O/c1-13-16(19-12-14-8-10-18-11-9-14)17(22)21(20(13)2)15-6-4-3-5-7-15/h3-12H,1-2H3/b19-12+.
What are the key properties of 1,5-dimethyl-2-phenyl-4-(pyridin-4-ylmethylideneamino)pyrazol-3-one?
1,5-dimethyl-2-phenyl-4-(pyridin-4-ylmethylideneamino)pyrazol-3-one has a molecular weight of 292.34 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-phenyl-4-(pyridin-4-ylmethylideneamino)pyrazol-3-one is sourced from PubChem (CID 544872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).