5-(4-aminophenyl)-1,2-dihydropyrazol-3-one

C9H9N3O — CID 11600758

IUPAC5-(4-aminophenyl)-1,2-dihydropyrazol-3-one
SMILESNc1ccc(-c2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C9H9N3O/c10-7-3-1-6(2-4-7)8-5-9(13)12-11-8/h1-5H,10H2,(H2,11,12,13)
InChIKeyCCALUSHDADKUJA-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.95
Rot. Bonds1

About 5-(4-aminophenyl)-1,2-dihydropyrazol-3-one

5-(4-aminophenyl)-1,2-dihydropyrazol-3-one (PubChem CID 11600758) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 5-(4-aminophenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(4-aminophenyl)-1,2-dihydropyrazol-3-one
PubChem CID11600758
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name5-(4-aminophenyl)-1,2-dihydropyrazol-3-one
SMILESNc1ccc(-c2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C9H9N3O/c10-7-3-1-6(2-4-7)8-5-9(13)12-11-8/h1-5H,10H2,(H2,11,12,13)
InChIKeyCCALUSHDADKUJA-UHFFFAOYSA-N
XLogP0.95
TPSA74.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(4-aminophenyl)-1,2-dihydropyrazol-3-one (CID 11600758) is 5-(4-aminophenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(4-aminophenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(4-aminophenyl)-1,2-dihydropyrazol-3-one is Nc1ccc(-c2cc(=O)[nH][nH]2)cc1.
What is the InChIKey of 5-(4-aminophenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is CCALUSHDADKUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c10-7-3-1-6(2-4-7)8-5-9(13)12-11-8/h1-5H,10H2,(H2,11,12,13).
What are the key properties of 5-(4-aminophenyl)-1,2-dihydropyrazol-3-one?
5-(4-aminophenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 175.19 g/mol, XLogP of 0.95, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 11600758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).