methyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate

C12H11FN2O2 — CID 154672739

IUPACmethyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1-c1ccc(F)cc1
InChIInChI=1S/C12H11FN2O2/c1-15-7-10(11(14-15)12(16)17-2)8-3-5-9(13)6-4-8/h3-7H,1-2H3
InChIKeyDXAVLHSKDACPER-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.01
Rot. Bonds2

About methyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate

methyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate (PubChem CID 154672739) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate
PubChem CID154672739
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Namemethyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1-c1ccc(F)cc1
InChIInChI=1S/C12H11FN2O2/c1-15-7-10(11(14-15)12(16)17-2)8-3-5-9(13)6-4-8/h3-7H,1-2H3
InChIKeyDXAVLHSKDACPER-UHFFFAOYSA-N
XLogP2.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate (CID 154672739) is methyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate is COC(=O)c1nn(C)cc1-c1ccc(F)cc1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate?
The InChIKey is DXAVLHSKDACPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-15-7-10(11(14-15)12(16)17-2)8-3-5-9(13)6-4-8/h3-7H,1-2H3.
What are the key properties of methyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate?
methyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate has a molecular weight of 234.23 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 154672739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).