dimethyl 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate

C14H13FN2O4 — CID 1251544

IUPACdimethyl 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C14H13FN2O4/c1-20-13(18)11-7-12(14(19)21-2)17(16-11)8-9-3-5-10(15)6-4-9/h3-7H,8H2,1-2H3
InChIKeyZFUBRCWNGGBNSH-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.64
Rot. Bonds4

About dimethyl 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate

dimethyl 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate (PubChem CID 1251544) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is dimethyl 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate
PubChem CID1251544
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Namedimethyl 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C14H13FN2O4/c1-20-13(18)11-7-12(14(19)21-2)17(16-11)8-9-3-5-10(15)6-4-9/h3-7H,8H2,1-2H3
InChIKeyZFUBRCWNGGBNSH-UHFFFAOYSA-N
XLogP1.64
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate (CID 1251544) is dimethyl 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate is COC(=O)c1cc(C(=O)OC)n(Cc2ccc(F)cc2)n1.
What is the InChIKey of dimethyl 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate?
The InChIKey is ZFUBRCWNGGBNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c1-20-13(18)11-7-12(14(19)21-2)17(16-11)8-9-3-5-10(15)6-4-9/h3-7H,8H2,1-2H3.
What are the key properties of dimethyl 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate?
dimethyl 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate has a molecular weight of 292.27 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 1251544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).