3-amino-4-phenylmethoxyimino-1H-pyrazol-5-one

C10H10N4O2 — CID 135966468

IUPAC3-amino-4-phenylmethoxyimino-1H-pyrazol-5-one
SMILESNC1=NNC(=O)C1=NOCc1ccccc1
InChIInChI=1S/C10H10N4O2/c11-9-8(10(15)13-12-9)14-16-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,11,12,13,14,15)
InChIKeyASBFASWAIHHNJE-UHFFFAOYSA-N
MW218.22 g/mol
LogP-0.04
Rot. Bonds3

About 3-amino-4-phenylmethoxyimino-1H-pyrazol-5-one

3-amino-4-phenylmethoxyimino-1H-pyrazol-5-one (PubChem CID 135966468) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 3-amino-4-phenylmethoxyimino-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-amino-4-phenylmethoxyimino-1H-pyrazol-5-one
PubChem CID135966468
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name3-amino-4-phenylmethoxyimino-1H-pyrazol-5-one
SMILESNC1=NNC(=O)C1=NOCc1ccccc1
InChIInChI=1S/C10H10N4O2/c11-9-8(10(15)13-12-9)14-16-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,11,12,13,14,15)
InChIKeyASBFASWAIHHNJE-UHFFFAOYSA-N
XLogP-0.04
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'imine_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 3-amino-4-phenylmethoxyimino-1H-pyrazol-5-one?
The IUPAC name of 3-amino-4-phenylmethoxyimino-1H-pyrazol-5-one (CID 135966468) is 3-amino-4-phenylmethoxyimino-1H-pyrazol-5-one.
What is the SMILES notation for 3-amino-4-phenylmethoxyimino-1H-pyrazol-5-one?
The canonical SMILES for 3-amino-4-phenylmethoxyimino-1H-pyrazol-5-one is NC1=NNC(=O)C1=NOCc1ccccc1.
What is the InChIKey of 3-amino-4-phenylmethoxyimino-1H-pyrazol-5-one?
The InChIKey is ASBFASWAIHHNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c11-9-8(10(15)13-12-9)14-16-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,11,12,13,14,15).
What are the key properties of 3-amino-4-phenylmethoxyimino-1H-pyrazol-5-one?
3-amino-4-phenylmethoxyimino-1H-pyrazol-5-one has a molecular weight of 218.22 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-phenylmethoxyimino-1H-pyrazol-5-one is sourced from PubChem (CID 135966468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).