4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methyl-1-phenylpyrazol-5-olate

C13H14N3O2- — CID 140654635

IUPAC4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methyl-1-phenylpyrazol-5-olate
SMILESCO/N=C(\C)c1c(C)nn(-c2ccccc2)c1[O-]
InChIInChI=1S/C13H15N3O2/c1-9-12(10(2)15-18-3)13(17)16(14-9)11-7-5-4-6-8-11/h4-8,17H,1-3H3/p-1/b15-10+
InChIKeyMHPRNNFVTZWULL-XNTDXEJSSA-M
MW244.27 g/mol
LogP1.62
Rot. Bonds3

About 4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methyl-1-phenylpyrazol-5-olate

4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methyl-1-phenylpyrazol-5-olate (PubChem CID 140654635) has the molecular formula C13H14N3O2- and a molecular weight of 244.27 g/mol. Its IUPAC name is 4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methyl-1-phenylpyrazol-5-olate.

Molecular Properties

Compound Name4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methyl-1-phenylpyrazol-5-olate
PubChem CID140654635
Molecular FormulaC13H14N3O2-
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Name4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methyl-1-phenylpyrazol-5-olate
SMILESCO/N=C(\C)c1c(C)nn(-c2ccccc2)c1[O-]
InChIInChI=1S/C13H15N3O2/c1-9-12(10(2)15-18-3)13(17)16(14-9)11-7-5-4-6-8-11/h4-8,17H,1-3H3/p-1/b15-10+
InChIKeyMHPRNNFVTZWULL-XNTDXEJSSA-M
XLogP1.62
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(NZ)-N-[1-(5-methoxy-3-methyl-1-phenylpyrazol-4-yl)ethylidene]hydroxylamine
CID 11075713
copper bis(3-methyl-1-phenyl-4-propanoylpyrazol-5-olate)
CID 6515106
4-benzoyl-3-methyl-1-phenylpyrazol-5-olate;iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole)
CID 25033486
tris(4-[(4-tert-butylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-olate);cobalt(3+);methanol
CID 139154272
5-fluoro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 121222038
methyl 4,5-dimethyl-2-phenylpyrazole-3-carboxylate
CID 56693895
[3,5-bis(5-hydroxy-3-methyl-1-phenylpyrazole-4-carbonyl)phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methanone
CID 136797774
3-methyl-1-phenylpyrazolo[4,5-b]pyridine
CID 76847108
2-(5-methoxy-3-methyl-1-phenylpyrazol-4-yl)ethanol
CID 117123475
N-(2-hydroxyphenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19472293
5-(2-hydroxyethyl)-3-methyl-1-phenylpyrazole-4-carboxylic acid
CID 12826132
3-methyl-1-phenylindazol-5-ol
CID 105481865

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methyl-1-phenylpyrazol-5-olate?
The IUPAC name of 4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methyl-1-phenylpyrazol-5-olate (CID 140654635) is 4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methyl-1-phenylpyrazol-5-olate.
What is the SMILES notation for 4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methyl-1-phenylpyrazol-5-olate?
The canonical SMILES for 4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methyl-1-phenylpyrazol-5-olate is CO/N=C(\C)c1c(C)nn(-c2ccccc2)c1[O-].
What is the InChIKey of 4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methyl-1-phenylpyrazol-5-olate?
The InChIKey is MHPRNNFVTZWULL-XNTDXEJSSA-M. The full InChI is InChI=1S/C13H15N3O2/c1-9-12(10(2)15-18-3)13(17)16(14-9)11-7-5-4-6-8-11/h4-8,17H,1-3H3/p-1/b15-10+.
What are the key properties of 4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methyl-1-phenylpyrazol-5-olate?
4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methyl-1-phenylpyrazol-5-olate has a molecular weight of 244.27 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methyl-1-phenylpyrazol-5-olate is sourced from PubChem (CID 140654635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).