2,5-dimethyl-4-(C-phenyl-N-propylcarbonimidoyl)-1H-pyrazol-3-one

C15H19N3O — CID 639630

IUPAC2,5-dimethyl-4-(C-phenyl-N-propylcarbonimidoyl)-1H-pyrazol-3-one
SMILESCCC/N=C(\c1ccccc1)c1c(C)[nH]n(C)c1=O
InChIInChI=1S/C15H19N3O/c1-4-10-16-14(12-8-6-5-7-9-12)13-11(2)17-18(3)15(13)19/h5-9,17H,4,10H2,1-3H3/b16-14+
InChIKeyYSJYDPZQPUMBEB-JQIJEIRASA-N
MW257.34 g/mol
LogP2.27
Rot. Bonds4

About 2,5-dimethyl-4-(C-phenyl-N-propylcarbonimidoyl)-1H-pyrazol-3-one

2,5-dimethyl-4-(C-phenyl-N-propylcarbonimidoyl)-1H-pyrazol-3-one (PubChem CID 639630) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2,5-dimethyl-4-(C-phenyl-N-propylcarbonimidoyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-(C-phenyl-N-propylcarbonimidoyl)-1H-pyrazol-3-one
PubChem CID639630
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2,5-dimethyl-4-(C-phenyl-N-propylcarbonimidoyl)-1H-pyrazol-3-one
SMILESCCC/N=C(\c1ccccc1)c1c(C)[nH]n(C)c1=O
InChIInChI=1S/C15H19N3O/c1-4-10-16-14(12-8-6-5-7-9-12)13-11(2)17-18(3)15(13)19/h5-9,17H,4,10H2,1-3H3/b16-14+
InChIKeyYSJYDPZQPUMBEB-JQIJEIRASA-N
XLogP2.27
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,5-dimethyl-4-(C-phenyl-N-propylcarbonimidoyl)-1H-pyrazol-3-one?
The IUPAC name of 2,5-dimethyl-4-(C-phenyl-N-propylcarbonimidoyl)-1H-pyrazol-3-one (CID 639630) is 2,5-dimethyl-4-(C-phenyl-N-propylcarbonimidoyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-(C-phenyl-N-propylcarbonimidoyl)-1H-pyrazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-(C-phenyl-N-propylcarbonimidoyl)-1H-pyrazol-3-one is CCC/N=C(\c1ccccc1)c1c(C)[nH]n(C)c1=O.
What is the InChIKey of 2,5-dimethyl-4-(C-phenyl-N-propylcarbonimidoyl)-1H-pyrazol-3-one?
The InChIKey is YSJYDPZQPUMBEB-JQIJEIRASA-N. The full InChI is InChI=1S/C15H19N3O/c1-4-10-16-14(12-8-6-5-7-9-12)13-11(2)17-18(3)15(13)19/h5-9,17H,4,10H2,1-3H3/b16-14+.
What are the key properties of 2,5-dimethyl-4-(C-phenyl-N-propylcarbonimidoyl)-1H-pyrazol-3-one?
2,5-dimethyl-4-(C-phenyl-N-propylcarbonimidoyl)-1H-pyrazol-3-one has a molecular weight of 257.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(C-phenyl-N-propylcarbonimidoyl)-1H-pyrazol-3-one is sourced from PubChem (CID 639630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).