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

C11H11N3O2 — CID 137218436

IUPAC3-methyl-4-phenylmethoxyimino-1H-pyrazol-5-one
SMILESCC1=NNC(=O)C1=NOCc1ccccc1
InChIInChI=1S/C11H11N3O2/c1-8-10(11(15)13-12-8)14-16-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14,15)
InChIKeyDBCGFLHYKSIAEH-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.06
Rot. Bonds3

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

3-methyl-4-phenylmethoxyimino-1H-pyrazol-5-one (PubChem CID 137218436) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 3-methyl-4-phenylmethoxyimino-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-methyl-4-phenylmethoxyimino-1H-pyrazol-5-one
PubChem CID137218436
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name3-methyl-4-phenylmethoxyimino-1H-pyrazol-5-one
SMILESCC1=NNC(=O)C1=NOCc1ccccc1
InChIInChI=1S/C11H11N3O2/c1-8-10(11(15)13-12-8)14-16-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14,15)
InChIKeyDBCGFLHYKSIAEH-UHFFFAOYSA-N
XLogP1.06
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(4E)-5-amino-2-methyl-4-phenylmethoxyiminopyrazol-3-one
CID 14698057
3,4,5,6-tetrachloro-1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine
CID 87328504
N-phenylmethoxy-10H-anthracen-9-imine
CID 174339688
1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine
CID 87328565
(2Z)-2-phenylmethoxyiminocyclohexan-1-one
CID 88531753
2-phenylmethoxyiminocyclohexan-1-one
CID 123257370
3-phenylmethoxy-1H-azet-2-one
CID 174589199
1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diimine
CID 123594616
(3E)-6-chloro-3-[(3Z)-3-phenylmethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one
CID 172930005
N-phenylmethoxymethanimine
CID 561610
benzyl nitrite;cyclohexane
CID 175094734
1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-phenylmethoxypiperidin-4-imine
CID 86656705

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenylmethoxyimino-1H-pyrazol-5-one?
The IUPAC name of 3-methyl-4-phenylmethoxyimino-1H-pyrazol-5-one (CID 137218436) is 3-methyl-4-phenylmethoxyimino-1H-pyrazol-5-one.
What is the SMILES notation for 3-methyl-4-phenylmethoxyimino-1H-pyrazol-5-one?
The canonical SMILES for 3-methyl-4-phenylmethoxyimino-1H-pyrazol-5-one is CC1=NNC(=O)C1=NOCc1ccccc1.
What is the InChIKey of 3-methyl-4-phenylmethoxyimino-1H-pyrazol-5-one?
The InChIKey is DBCGFLHYKSIAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-8-10(11(15)13-12-8)14-16-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14,15).
What are the key properties of 3-methyl-4-phenylmethoxyimino-1H-pyrazol-5-one?
3-methyl-4-phenylmethoxyimino-1H-pyrazol-5-one has a molecular weight of 217.23 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenylmethoxyimino-1H-pyrazol-5-one is sourced from PubChem (CID 137218436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).