1-phenyl-3,5-dihydropyrazol-3-id-4-one

C9H7N2O- — CID 154353391

IUPAC1-phenyl-3,5-dihydropyrazol-3-id-4-one
SMILESO=C1[C-]=NN(c2ccccc2)C1
InChIInChI=1S/C9H7N2O/c12-9-6-10-11(7-9)8-4-2-1-3-5-8/h1-5H,7H2/q-1
InChIKeyTUIBSLDKJYAHIS-UHFFFAOYSA-N
MW159.17 g/mol
LogP0.94
Rot. Bonds1

About 1-phenyl-3,5-dihydropyrazol-3-id-4-one

1-phenyl-3,5-dihydropyrazol-3-id-4-one (PubChem CID 154353391) has the molecular formula C9H7N2O- and a molecular weight of 159.17 g/mol. Its IUPAC name is 1-phenyl-3,5-dihydropyrazol-3-id-4-one.

Molecular Properties

Compound Name1-phenyl-3,5-dihydropyrazol-3-id-4-one
PubChem CID154353391
Molecular FormulaC9H7N2O-
Molecular Weight159.17 g/mol
Exact Mass159.06
IUPAC Name1-phenyl-3,5-dihydropyrazol-3-id-4-one
SMILESO=C1[C-]=NN(c2ccccc2)C1
InChIInChI=1S/C9H7N2O/c12-9-6-10-11(7-9)8-4-2-1-3-5-8/h1-5H,7H2/q-1
InChIKeyTUIBSLDKJYAHIS-UHFFFAOYSA-N
XLogP0.94
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.17
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3,5-dihydropyrazol-3-id-4-one?
The IUPAC name of 1-phenyl-3,5-dihydropyrazol-3-id-4-one (CID 154353391) is 1-phenyl-3,5-dihydropyrazol-3-id-4-one.
What is the SMILES notation for 1-phenyl-3,5-dihydropyrazol-3-id-4-one?
The canonical SMILES for 1-phenyl-3,5-dihydropyrazol-3-id-4-one is O=C1[C-]=NN(c2ccccc2)C1.
What is the InChIKey of 1-phenyl-3,5-dihydropyrazol-3-id-4-one?
The InChIKey is TUIBSLDKJYAHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N2O/c12-9-6-10-11(7-9)8-4-2-1-3-5-8/h1-5H,7H2/q-1.
What are the key properties of 1-phenyl-3,5-dihydropyrazol-3-id-4-one?
1-phenyl-3,5-dihydropyrazol-3-id-4-one has a molecular weight of 159.17 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3,5-dihydropyrazol-3-id-4-one is sourced from PubChem (CID 154353391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).