methyl 5-[(Z)-hydroxyiminomethyl]-1-phenylpyrazole-4-carboxylate

C12H11N3O3 — CID 135781475

IUPACmethyl 5-[(Z)-hydroxyiminomethyl]-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1/C=N\O
InChIInChI=1S/C12H11N3O3/c1-18-12(16)10-7-13-15(11(10)8-14-17)9-5-3-2-4-6-9/h2-8,17H,1H3/b14-8-
InChIKeyPAFTVLAJVJZKSC-ZSOIEALJSA-N
MW245.24 g/mol
LogP1.47
Rot. Bonds3

About methyl 5-[(Z)-hydroxyiminomethyl]-1-phenylpyrazole-4-carboxylate

methyl 5-[(Z)-hydroxyiminomethyl]-1-phenylpyrazole-4-carboxylate (PubChem CID 135781475) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is methyl 5-[(Z)-hydroxyiminomethyl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(Z)-hydroxyiminomethyl]-1-phenylpyrazole-4-carboxylate
PubChem CID135781475
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Namemethyl 5-[(Z)-hydroxyiminomethyl]-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1/C=N\O
InChIInChI=1S/C12H11N3O3/c1-18-12(16)10-7-13-15(11(10)8-14-17)9-5-3-2-4-6-9/h2-8,17H,1H3/b14-8-
InChIKeyPAFTVLAJVJZKSC-ZSOIEALJSA-N
XLogP1.47
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

methyl 5-[(4-methylphenyl)iminomethyl]-1-phenylpyrazole-4-carboxylate
CID 2745673
methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-phenylpyrazole-4-carboxylate
CID 2745677
methyl 5-butyl-1-phenylpyrazole-4-carboxylate
CID 129024487
methyl 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate
CID 4201600
dimethyl 1-phenylpyrazolo[3,4-b]pyridine-5,6-dicarboxylate
CID 10041105
5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid
CID 97046748
methyl 4-methyl-7-oxo-6-phenylpyrazolo[1,5-d][1,2,4]triazine-3-carboxylate
CID 12948803
methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate
CID 91654872
methyl 3-[(5-methyl-1-phenylpyrazol-4-yl)amino]pyridine-4-carboxylate
CID 118969872
5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365357
methyl 2-[(4-cyano-1-phenylpyrazol-5-yl)carbamoyl]benzoate
CID 108798676
methyl 4-(5-methyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate
CID 4736888

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(Z)-hydroxyiminomethyl]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[(Z)-hydroxyiminomethyl]-1-phenylpyrazole-4-carboxylate (CID 135781475) is methyl 5-[(Z)-hydroxyiminomethyl]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(Z)-hydroxyiminomethyl]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[(Z)-hydroxyiminomethyl]-1-phenylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccccc2)c1/C=N\O.
What is the InChIKey of methyl 5-[(Z)-hydroxyiminomethyl]-1-phenylpyrazole-4-carboxylate?
The InChIKey is PAFTVLAJVJZKSC-ZSOIEALJSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-18-12(16)10-7-13-15(11(10)8-14-17)9-5-3-2-4-6-9/h2-8,17H,1H3/b14-8-.
What are the key properties of methyl 5-[(Z)-hydroxyiminomethyl]-1-phenylpyrazole-4-carboxylate?
methyl 5-[(Z)-hydroxyiminomethyl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 245.24 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(Z)-hydroxyiminomethyl]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 135781475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).