2-[(3-aminophenyl)methyl]-1H-pyrazol-5-one

C10H11N3O — CID 89158594

IUPAC2-[(3-aminophenyl)methyl]-1H-pyrazol-5-one
SMILESNc1cccc(Cn2ccc(=O)[nH]2)c1
InChIInChI=1S/C10H11N3O/c11-9-3-1-2-8(6-9)7-13-5-4-10(14)12-13/h1-6H,7,11H2,(H,12,14)
InChIKeyCZUBPPAKSQAQHK-UHFFFAOYSA-N
MW189.22 g/mol
LogP0.81
Rot. Bonds2

About 2-[(3-aminophenyl)methyl]-1H-pyrazol-5-one

2-[(3-aminophenyl)methyl]-1H-pyrazol-5-one (PubChem CID 89158594) has the molecular formula C10H11N3O and a molecular weight of 189.22 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methyl]-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-[(3-aminophenyl)methyl]-1H-pyrazol-5-one
PubChem CID89158594
Molecular FormulaC10H11N3O
Molecular Weight189.22 g/mol
Exact Mass189.09
IUPAC Name2-[(3-aminophenyl)methyl]-1H-pyrazol-5-one
SMILESNc1cccc(Cn2ccc(=O)[nH]2)c1
InChIInChI=1S/C10H11N3O/c11-9-3-1-2-8(6-9)7-13-5-4-10(14)12-13/h1-6H,7,11H2,(H,12,14)
InChIKeyCZUBPPAKSQAQHK-UHFFFAOYSA-N
XLogP0.81
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methyl]-1H-pyrazol-5-one?
The IUPAC name of 2-[(3-aminophenyl)methyl]-1H-pyrazol-5-one (CID 89158594) is 2-[(3-aminophenyl)methyl]-1H-pyrazol-5-one.
What is the SMILES notation for 2-[(3-aminophenyl)methyl]-1H-pyrazol-5-one?
The canonical SMILES for 2-[(3-aminophenyl)methyl]-1H-pyrazol-5-one is Nc1cccc(Cn2ccc(=O)[nH]2)c1.
What is the InChIKey of 2-[(3-aminophenyl)methyl]-1H-pyrazol-5-one?
The InChIKey is CZUBPPAKSQAQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O/c11-9-3-1-2-8(6-9)7-13-5-4-10(14)12-13/h1-6H,7,11H2,(H,12,14).
What are the key properties of 2-[(3-aminophenyl)methyl]-1H-pyrazol-5-one?
2-[(3-aminophenyl)methyl]-1H-pyrazol-5-one has a molecular weight of 189.22 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)methyl]-1H-pyrazol-5-one is sourced from PubChem (CID 89158594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).