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

C13H11FN2O4 — CID 11140407

IUPACdimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H11FN2O4/c1-19-12(17)10-7-11(13(18)20-2)16(15-10)9-5-3-8(14)4-6-9/h3-7H,1-2H3
InChIKeyKOYMIOYWKSVQML-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.58
Rot. Bonds3

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

dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate (PubChem CID 11140407) has the molecular formula C13H11FN2O4 and a molecular weight of 278.24 g/mol. Its IUPAC name is dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate
PubChem CID11140407
Molecular FormulaC13H11FN2O4
Molecular Weight278.24 g/mol
Exact Mass278.07
IUPAC Namedimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H11FN2O4/c1-19-12(17)10-7-11(13(18)20-2)16(15-10)9-5-3-8(14)4-6-9/h3-7H,1-2H3
InChIKeyKOYMIOYWKSVQML-UHFFFAOYSA-N
XLogP1.58
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088151
ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088150
methyl 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-phenylpyrazole-3-carboxylate
CID 86887802
methyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate
CID 86971030
methyl 3-[4-(4-bromophenoxy)phenyl]-1-(4-fluorophenyl)pyrazole-5-carboxylate
CID 131954973
methyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]pyrazole-3-carboxylate
CID 57327718
methyl 5-[[4-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1-phenylpyrazole-3-carboxylate
CID 86897726
methyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 14399715
ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376
O-methyl 2-(4-fluorophenyl)-5-methylpyrazole-3-carbothioate
CID 90331961
methyl 1-(4-methoxyphenyl)-3-methylsulfanylpyrazole-5-carboxylate
CID 18177273
methyl 3-[(4-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate
CID 5303442

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate (CID 11140407) is dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate is COC(=O)c1cc(C(=O)OC)n(-c2ccc(F)cc2)n1.
What is the InChIKey of dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate?
The InChIKey is KOYMIOYWKSVQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4/c1-19-12(17)10-7-11(13(18)20-2)16(15-10)9-5-3-8(14)4-6-9/h3-7H,1-2H3.
What are the key properties of dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate?
dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate has a molecular weight of 278.24 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 11140407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).