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

C12H10F2N2O2 — CID 14994520

IUPACethyl 1-(2,4-difluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(F)cc2F)c1
InChIInChI=1S/C12H10F2N2O2/c1-2-18-12(17)8-6-15-16(7-8)11-4-3-9(13)5-10(11)14/h3-7H,2H2,1H3
InChIKeyKOTCKXXWYXBCJQ-UHFFFAOYSA-N
MW252.22 g/mol
LogP2.33
Rot. Bonds3

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

ethyl 1-(2,4-difluorophenyl)pyrazole-4-carboxylate (PubChem CID 14994520) has the molecular formula C12H10F2N2O2 and a molecular weight of 252.22 g/mol. Its IUPAC name is ethyl 1-(2,4-difluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-difluorophenyl)pyrazole-4-carboxylate
PubChem CID14994520
Molecular FormulaC12H10F2N2O2
Molecular Weight252.22 g/mol
Exact Mass252.07
IUPAC Nameethyl 1-(2,4-difluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(F)cc2F)c1
InChIInChI=1S/C12H10F2N2O2/c1-2-18-12(17)8-6-15-16(7-8)11-4-3-9(13)5-10(11)14/h3-7H,2H2,1H3
InChIKeyKOTCKXXWYXBCJQ-UHFFFAOYSA-N
XLogP2.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-difluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2,4-difluorophenyl)pyrazole-4-carboxylate (CID 14994520) is ethyl 1-(2,4-difluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-difluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2,4-difluorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(F)cc2F)c1.
What is the InChIKey of ethyl 1-(2,4-difluorophenyl)pyrazole-4-carboxylate?
The InChIKey is KOTCKXXWYXBCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2/c1-2-18-12(17)8-6-15-16(7-8)11-4-3-9(13)5-10(11)14/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-(2,4-difluorophenyl)pyrazole-4-carboxylate?
ethyl 1-(2,4-difluorophenyl)pyrazole-4-carboxylate has a molecular weight of 252.22 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-difluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 14994520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).