dimethyl 1-(2-fluorophenyl)pyrazole-3,4-dicarboxylate

C13H11FN2O4 — CID 3725553

IUPACdimethyl 1-(2-fluorophenyl)pyrazole-3,4-dicarboxylate
SMILESCOC(=O)c1cn(-c2ccccc2F)nc1C(=O)OC
InChIInChI=1S/C13H11FN2O4/c1-19-12(17)8-7-16(15-11(8)13(18)20-2)10-6-4-3-5-9(10)14/h3-7H,1-2H3
InChIKeyDQPZRZBAPCPLEF-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.58
Rot. Bonds3

About dimethyl 1-(2-fluorophenyl)pyrazole-3,4-dicarboxylate

dimethyl 1-(2-fluorophenyl)pyrazole-3,4-dicarboxylate (PubChem CID 3725553) has the molecular formula C13H11FN2O4 and a molecular weight of 278.24 g/mol. Its IUPAC name is dimethyl 1-(2-fluorophenyl)pyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-fluorophenyl)pyrazole-3,4-dicarboxylate
PubChem CID3725553
Molecular FormulaC13H11FN2O4
Molecular Weight278.24 g/mol
Exact Mass278.07
IUPAC Namedimethyl 1-(2-fluorophenyl)pyrazole-3,4-dicarboxylate
SMILESCOC(=O)c1cn(-c2ccccc2F)nc1C(=O)OC
InChIInChI=1S/C13H11FN2O4/c1-19-12(17)8-7-16(15-11(8)13(18)20-2)10-6-4-3-5-9(10)14/h3-7H,1-2H3
InChIKeyDQPZRZBAPCPLEF-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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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-fluorophenyl)pyrazole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-(2-fluorophenyl)pyrazole-3,4-dicarboxylate (CID 3725553) is dimethyl 1-(2-fluorophenyl)pyrazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-fluorophenyl)pyrazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-fluorophenyl)pyrazole-3,4-dicarboxylate is COC(=O)c1cn(-c2ccccc2F)nc1C(=O)OC.
What is the InChIKey of dimethyl 1-(2-fluorophenyl)pyrazole-3,4-dicarboxylate?
The InChIKey is DQPZRZBAPCPLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4/c1-19-12(17)8-7-16(15-11(8)13(18)20-2)10-6-4-3-5-9(10)14/h3-7H,1-2H3.
What are the key properties of dimethyl 1-(2-fluorophenyl)pyrazole-3,4-dicarboxylate?
dimethyl 1-(2-fluorophenyl)pyrazole-3,4-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-(2-fluorophenyl)pyrazole-3,4-dicarboxylate is sourced from PubChem (CID 3725553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).