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

C16H16N4O — CID 780019

IUPAC1,5-dimethyl-2-phenyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrazol-3-one
SMILESCc1c(/N=C/c2ccc[nH]2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H16N4O/c1-12-15(18-11-13-7-6-10-17-13)16(21)20(19(12)2)14-8-4-3-5-9-14/h3-11,17H,1-2H3/b18-11+
InChIKeyGIYOYSDXBNJLHC-WOJGMQOQSA-N
MW280.33 g/mol
LogP2.56
Rot. Bonds3

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

1,5-dimethyl-2-phenyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrazol-3-one (PubChem CID 780019) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 1,5-dimethyl-2-phenyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-2-phenyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrazol-3-one
PubChem CID780019
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name1,5-dimethyl-2-phenyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrazol-3-one
SMILESCc1c(/N=C/c2ccc[nH]2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H16N4O/c1-12-15(18-11-13-7-6-10-17-13)16(21)20(19(12)2)14-8-4-3-5-9-14/h3-11,17H,1-2H3/b18-11+
InChIKeyGIYOYSDXBNJLHC-WOJGMQOQSA-N
XLogP2.56
TPSA55.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
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 1,5-dimethyl-2-phenyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrazol-3-one?
The IUPAC name of 1,5-dimethyl-2-phenyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrazol-3-one (CID 780019) is 1,5-dimethyl-2-phenyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-2-phenyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-2-phenyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrazol-3-one is Cc1c(/N=C/c2ccc[nH]2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-2-phenyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrazol-3-one?
The InChIKey is GIYOYSDXBNJLHC-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H16N4O/c1-12-15(18-11-13-7-6-10-17-13)16(21)20(19(12)2)14-8-4-3-5-9-14/h3-11,17H,1-2H3/b18-11+.
What are the key properties of 1,5-dimethyl-2-phenyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrazol-3-one?
1,5-dimethyl-2-phenyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrazol-3-one has a molecular weight of 280.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-phenyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrazol-3-one is sourced from PubChem (CID 780019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).