methyl 5-(benzoyloxyiminomethyl)-1-phenylpyrazole-4-carboxylate

C19H15N3O4 — CID 2745768

IUPACmethyl 5-(benzoyloxyiminomethyl)-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1C=NOC(=O)c1ccccc1
InChIInChI=1S/C19H15N3O4/c1-25-19(24)16-12-20-22(15-10-6-3-7-11-15)17(16)13-21-26-18(23)14-8-4-2-5-9-14/h2-13H,1H3
InChIKeyQDDAIVOXXKZSJH-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.85
Rot. Bonds5

About methyl 5-(benzoyloxyiminomethyl)-1-phenylpyrazole-4-carboxylate

methyl 5-(benzoyloxyiminomethyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 2745768) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is methyl 5-(benzoyloxyiminomethyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(benzoyloxyiminomethyl)-1-phenylpyrazole-4-carboxylate
PubChem CID2745768
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Namemethyl 5-(benzoyloxyiminomethyl)-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1C=NOC(=O)c1ccccc1
InChIInChI=1S/C19H15N3O4/c1-25-19(24)16-12-20-22(15-10-6-3-7-11-15)17(16)13-21-26-18(23)14-8-4-2-5-9-14/h2-13H,1H3
InChIKeyQDDAIVOXXKZSJH-UHFFFAOYSA-N
XLogP2.85
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 methyl 5-(benzoyloxyiminomethyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-(benzoyloxyiminomethyl)-1-phenylpyrazole-4-carboxylate (CID 2745768) is methyl 5-(benzoyloxyiminomethyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-(benzoyloxyiminomethyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-(benzoyloxyiminomethyl)-1-phenylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccccc2)c1C=NOC(=O)c1ccccc1.
What is the InChIKey of methyl 5-(benzoyloxyiminomethyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is QDDAIVOXXKZSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-25-19(24)16-12-20-22(15-10-6-3-7-11-15)17(16)13-21-26-18(23)14-8-4-2-5-9-14/h2-13H,1H3.
What are the key properties of methyl 5-(benzoyloxyiminomethyl)-1-phenylpyrazole-4-carboxylate?
methyl 5-(benzoyloxyiminomethyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 349.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(benzoyloxyiminomethyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2745768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).