methyl 1-[C-(4-fluorophenyl)-N-(2-methylpropyl)carbonimidoyl]-5-methylpyrazole-3-carboxylate

C17H20FN3O2 — CID 12883477

IUPACmethyl 1-[C-(4-fluorophenyl)-N-(2-methylpropyl)carbonimidoyl]-5-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C)n(/C(=N/CC(C)C)c2ccc(F)cc2)n1
InChIInChI=1S/C17H20FN3O2/c1-11(2)10-19-16(13-5-7-14(18)8-6-13)21-12(3)9-15(20-21)17(22)23-4/h5-9,11H,10H2,1-4H3/b19-16+
InChIKeyDXXAQBUALLAZHZ-KNTRCKAVSA-N
MW317.36 g/mol
LogP3.07
Rot. Bonds4

About methyl 1-[C-(4-fluorophenyl)-N-(2-methylpropyl)carbonimidoyl]-5-methylpyrazole-3-carboxylate

methyl 1-[C-(4-fluorophenyl)-N-(2-methylpropyl)carbonimidoyl]-5-methylpyrazole-3-carboxylate (PubChem CID 12883477) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is methyl 1-[C-(4-fluorophenyl)-N-(2-methylpropyl)carbonimidoyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[C-(4-fluorophenyl)-N-(2-methylpropyl)carbonimidoyl]-5-methylpyrazole-3-carboxylate
PubChem CID12883477
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Namemethyl 1-[C-(4-fluorophenyl)-N-(2-methylpropyl)carbonimidoyl]-5-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C)n(/C(=N/CC(C)C)c2ccc(F)cc2)n1
InChIInChI=1S/C17H20FN3O2/c1-11(2)10-19-16(13-5-7-14(18)8-6-13)21-12(3)9-15(20-21)17(22)23-4/h5-9,11H,10H2,1-4H3/b19-16+
InChIKeyDXXAQBUALLAZHZ-KNTRCKAVSA-N
XLogP3.07
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-phenylpyrazole-5-carboxylate
CID 52920576
methyl 5-(4-fluorophenyl)-1-phenyl-1H-pyrazole-3-carboxylate
CID 748159
Methyl 1-(N-cyclohexylbenzimidoyl)-5-methyl-3-pyrazolecarboxylate
CID 161917
1-(N-(4-Methoxyphenyl)benzimidoyl)-5-methyl-3-pyrazolecarboxylate
CID 161918
ethyl 5-amino-1-(2-fluorobenzyl)-1H-pyrazole-3-carboxylate
CID 11391384
dimethyl 1-(4-fluorobenzyl)-1H-pyrazole-3,5-dicarboxylate
CID 1251544
Ethyl 3-phenyl-1-prop-2-enylpyrazole-5-carboxylate
CID 23724292
methyl 1-(N-ethyl-C-phenylcarbonimidoyl)-5-methylpyrazole-3-carboxylate
CID 12883481
[(Z)-[amino(phenyl)methylidene]amino] 1-tert-butyl-5-methylpyrazole-3-carboxylate
CID 5911373
1-(4-Fluorobenzyl)-3-methyl-1H-pyrazole-5-carboxylic acid
CID 5187245
Ethyl 1-(2-cyano-3-fluorophenyl)-5-methylpyrazole-3-carboxylate
CID 2726195

Frequently Asked Questions

What is the IUPAC name of methyl 1-[C-(4-fluorophenyl)-N-(2-methylpropyl)carbonimidoyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 1-[C-(4-fluorophenyl)-N-(2-methylpropyl)carbonimidoyl]-5-methylpyrazole-3-carboxylate (CID 12883477) is methyl 1-[C-(4-fluorophenyl)-N-(2-methylpropyl)carbonimidoyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[C-(4-fluorophenyl)-N-(2-methylpropyl)carbonimidoyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[C-(4-fluorophenyl)-N-(2-methylpropyl)carbonimidoyl]-5-methylpyrazole-3-carboxylate is COC(=O)c1cc(C)n(/C(=N/CC(C)C)c2ccc(F)cc2)n1.
What is the InChIKey of methyl 1-[C-(4-fluorophenyl)-N-(2-methylpropyl)carbonimidoyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is DXXAQBUALLAZHZ-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-11(2)10-19-16(13-5-7-14(18)8-6-13)21-12(3)9-15(20-21)17(22)23-4/h5-9,11H,10H2,1-4H3/b19-16+.
What are the key properties of methyl 1-[C-(4-fluorophenyl)-N-(2-methylpropyl)carbonimidoyl]-5-methylpyrazole-3-carboxylate?
methyl 1-[C-(4-fluorophenyl)-N-(2-methylpropyl)carbonimidoyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 317.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[C-(4-fluorophenyl)-N-(2-methylpropyl)carbonimidoyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 12883477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).