methyl 3-fluoro-1-methylpyrazole-5-carboxylate

C6H7FN2O2 — CID 139809041

IUPACmethyl 3-fluoro-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(F)nn1C
InChIInChI=1S/C6H7FN2O2/c1-9-4(6(10)11-2)3-5(7)8-9/h3H,1-2H3
InChIKeyZFBTWDOIOJAIQC-UHFFFAOYSA-N
MW158.13 g/mol
LogP0.35
Rot. Bonds1

About methyl 3-fluoro-1-methylpyrazole-5-carboxylate

methyl 3-fluoro-1-methylpyrazole-5-carboxylate (PubChem CID 139809041) has the molecular formula C6H7FN2O2 and a molecular weight of 158.13 g/mol. Its IUPAC name is methyl 3-fluoro-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-1-methylpyrazole-5-carboxylate
PubChem CID139809041
Molecular FormulaC6H7FN2O2
Molecular Weight158.13 g/mol
Exact Mass158.05
IUPAC Namemethyl 3-fluoro-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(F)nn1C
InChIInChI=1S/C6H7FN2O2/c1-9-4(6(10)11-2)3-5(7)8-9/h3H,1-2H3
InChIKeyZFBTWDOIOJAIQC-UHFFFAOYSA-N
XLogP0.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.13
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Dimethyl-5-ethoxycarbonylpyrazole
CID 138576
1,5-Dimethyl-3-ethoxycarbonylpyrazole
CID 138577
methyl 3-amino-1-methyl-1H-pyrazole-5-carboxylate
CID 13248993
methyl 1-methyl-1H-pyrazole-5-carboxylate
CID 7017174
methyl 1-methyl-1H-pyrazole-3-carboxylate
CID 7017175
1-Methyl-1H-pyrazole-3,5-dicarboxylic acid dimethyl ester
CID 12563617
methyl 1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylate
CID 83387443
methyl 1,5-dimethyl-1H-pyrazole-3-carboxylate
CID 2755339
methyl 1,3-dimethyl-1H-pyrazole-5-carboxylate
CID 12218441
methyl 5-amino-1-methyl-1H-pyrazole-3-carboxylate
CID 13324840
Ethyl 5-(methoxycarbonyl)-1H-pyrazole-1-acetate
CID 19576815
Methyl 1-ethyl-3-methyl-1H-pyrazole-5-carboxylate
CID 22167575

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 3-fluoro-1-methylpyrazole-5-carboxylate (CID 139809041) is methyl 3-fluoro-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-fluoro-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 3-fluoro-1-methylpyrazole-5-carboxylate is COC(=O)c1cc(F)nn1C.
What is the InChIKey of methyl 3-fluoro-1-methylpyrazole-5-carboxylate?
The InChIKey is ZFBTWDOIOJAIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FN2O2/c1-9-4(6(10)11-2)3-5(7)8-9/h3H,1-2H3.
What are the key properties of methyl 3-fluoro-1-methylpyrazole-5-carboxylate?
methyl 3-fluoro-1-methylpyrazole-5-carboxylate has a molecular weight of 158.13 g/mol, XLogP of 0.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 139809041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).