methyl [5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methanesulfonate

C13H13FN2O4S — CID 175413245

IUPACmethyl [5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methanesulfonate
SMILESCOS(=O)(=O)Cc1cnn(C)c1-c1ccc(F)cc1C=O
InChIInChI=1S/C13H13FN2O4S/c1-16-13(10(6-15-16)8-21(18,19)20-2)12-4-3-11(14)5-9(12)7-17/h3-7H,8H2,1-2H3
InChIKeyUKDQHSFWNMNGMA-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.51
Rot. Bonds5

About methyl [5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methanesulfonate

methyl [5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methanesulfonate (PubChem CID 175413245) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl [5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methanesulfonate.

Molecular Properties

Compound Namemethyl [5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methanesulfonate
PubChem CID175413245
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Namemethyl [5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methanesulfonate
SMILESCOS(=O)(=O)Cc1cnn(C)c1-c1ccc(F)cc1C=O
InChIInChI=1S/C13H13FN2O4S/c1-16-13(10(6-15-16)8-21(18,19)20-2)12-4-3-11(14)5-9(12)7-17/h3-7H,8H2,1-2H3
InChIKeyUKDQHSFWNMNGMA-UHFFFAOYSA-N
XLogP1.51
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl [5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methanesulfonate?
The IUPAC name of methyl [5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methanesulfonate (CID 175413245) is methyl [5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methanesulfonate.
What is the SMILES notation for methyl [5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methanesulfonate?
The canonical SMILES for methyl [5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methanesulfonate is COS(=O)(=O)Cc1cnn(C)c1-c1ccc(F)cc1C=O.
What is the InChIKey of methyl [5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methanesulfonate?
The InChIKey is UKDQHSFWNMNGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c1-16-13(10(6-15-16)8-21(18,19)20-2)12-4-3-11(14)5-9(12)7-17/h3-7H,8H2,1-2H3.
What are the key properties of methyl [5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methanesulfonate?
methyl [5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methanesulfonate has a molecular weight of 312.32 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methanesulfonate is sourced from PubChem (CID 175413245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).