4-[(E)-hydroxyiminomethyl]-2-methyl-5-phenyl-1H-pyrazol-3-one

C11H11N3O2 — CID 135472886

IUPAC4-[(E)-hydroxyiminomethyl]-2-methyl-5-phenyl-1H-pyrazol-3-one
SMILESCn1[nH]c(-c2ccccc2)c(/C=N/O)c1=O
InChIInChI=1S/C11H11N3O2/c1-14-11(15)9(7-12-16)10(13-14)8-5-3-2-4-6-8/h2-7,13,16H,1H3/b12-7+
InChIKeyUOHORZNPOBUAPW-KPKJPENVSA-N
MW217.23 g/mol
LogP1.19
Rot. Bonds2

About 4-[(E)-hydroxyiminomethyl]-2-methyl-5-phenyl-1H-pyrazol-3-one

4-[(E)-hydroxyiminomethyl]-2-methyl-5-phenyl-1H-pyrazol-3-one (PubChem CID 135472886) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 4-[(E)-hydroxyiminomethyl]-2-methyl-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(E)-hydroxyiminomethyl]-2-methyl-5-phenyl-1H-pyrazol-3-one
PubChem CID135472886
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name4-[(E)-hydroxyiminomethyl]-2-methyl-5-phenyl-1H-pyrazol-3-one
SMILESCn1[nH]c(-c2ccccc2)c(/C=N/O)c1=O
InChIInChI=1S/C11H11N3O2/c1-14-11(15)9(7-12-16)10(13-14)8-5-3-2-4-6-8/h2-7,13,16H,1H3/b12-7+
InChIKeyUOHORZNPOBUAPW-KPKJPENVSA-N
XLogP1.19
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-hydroxyiminomethyl]-2-methyl-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(E)-hydroxyiminomethyl]-2-methyl-5-phenyl-1H-pyrazol-3-one (CID 135472886) is 4-[(E)-hydroxyiminomethyl]-2-methyl-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(E)-hydroxyiminomethyl]-2-methyl-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(E)-hydroxyiminomethyl]-2-methyl-5-phenyl-1H-pyrazol-3-one is Cn1[nH]c(-c2ccccc2)c(/C=N/O)c1=O.
What is the InChIKey of 4-[(E)-hydroxyiminomethyl]-2-methyl-5-phenyl-1H-pyrazol-3-one?
The InChIKey is UOHORZNPOBUAPW-KPKJPENVSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-14-11(15)9(7-12-16)10(13-14)8-5-3-2-4-6-8/h2-7,13,16H,1H3/b12-7+.
What are the key properties of 4-[(E)-hydroxyiminomethyl]-2-methyl-5-phenyl-1H-pyrazol-3-one?
4-[(E)-hydroxyiminomethyl]-2-methyl-5-phenyl-1H-pyrazol-3-one has a molecular weight of 217.23 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-hydroxyiminomethyl]-2-methyl-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135472886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).