2-(2,4-difluorophenyl)ethyl 1-methylpyrazole-4-carboxylate

C13H12F2N2O2 — CID 84599796

IUPAC2-(2,4-difluorophenyl)ethyl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCCc2ccc(F)cc2F)cn1
InChIInChI=1S/C13H12F2N2O2/c1-17-8-10(7-16-17)13(18)19-5-4-9-2-3-11(14)6-12(9)15/h2-3,6-8H,4-5H2,1H3
InChIKeyNONVSFDUBIUOSK-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.10
Rot. Bonds4

About 2-(2,4-difluorophenyl)ethyl 1-methylpyrazole-4-carboxylate

2-(2,4-difluorophenyl)ethyl 1-methylpyrazole-4-carboxylate (PubChem CID 84599796) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)ethyl 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)ethyl 1-methylpyrazole-4-carboxylate
PubChem CID84599796
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2-(2,4-difluorophenyl)ethyl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCCc2ccc(F)cc2F)cn1
InChIInChI=1S/C13H12F2N2O2/c1-17-8-10(7-16-17)13(18)19-5-4-9-2-3-11(14)6-12(9)15/h2-3,6-8H,4-5H2,1H3
InChIKeyNONVSFDUBIUOSK-UHFFFAOYSA-N
XLogP2.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)ethyl 1-methylpyrazole-4-carboxylate?
The IUPAC name of 2-(2,4-difluorophenyl)ethyl 1-methylpyrazole-4-carboxylate (CID 84599796) is 2-(2,4-difluorophenyl)ethyl 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for 2-(2,4-difluorophenyl)ethyl 1-methylpyrazole-4-carboxylate?
The canonical SMILES for 2-(2,4-difluorophenyl)ethyl 1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)OCCc2ccc(F)cc2F)cn1.
What is the InChIKey of 2-(2,4-difluorophenyl)ethyl 1-methylpyrazole-4-carboxylate?
The InChIKey is NONVSFDUBIUOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-17-8-10(7-16-17)13(18)19-5-4-9-2-3-11(14)6-12(9)15/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)ethyl 1-methylpyrazole-4-carboxylate?
2-(2,4-difluorophenyl)ethyl 1-methylpyrazole-4-carboxylate has a molecular weight of 266.25 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)ethyl 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 84599796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).