ethyl 5-amino-4-cyano-1-(2,4-difluorophenyl)pyrazole-3-carboxylate

C13H10F2N4O2 — CID 82589829

IUPACethyl 5-amino-4-cyano-1-(2,4-difluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2F)c(N)c1C#N
InChIInChI=1S/C13H10F2N4O2/c1-2-21-13(20)11-8(6-16)12(17)19(18-11)10-4-3-7(14)5-9(10)15/h3-5H,2,17H2,1H3
InChIKeyGMPWBTYDIWESJL-UHFFFAOYSA-N
MW292.25 g/mol
LogP1.78
Rot. Bonds3

About ethyl 5-amino-4-cyano-1-(2,4-difluorophenyl)pyrazole-3-carboxylate

ethyl 5-amino-4-cyano-1-(2,4-difluorophenyl)pyrazole-3-carboxylate (PubChem CID 82589829) has the molecular formula C13H10F2N4O2 and a molecular weight of 292.25 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-1-(2,4-difluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-1-(2,4-difluorophenyl)pyrazole-3-carboxylate
PubChem CID82589829
Molecular FormulaC13H10F2N4O2
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Nameethyl 5-amino-4-cyano-1-(2,4-difluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2F)c(N)c1C#N
InChIInChI=1S/C13H10F2N4O2/c1-2-21-13(20)11-8(6-16)12(17)19(18-11)10-4-3-7(14)5-9(10)15/h3-5H,2,17H2,1H3
InChIKeyGMPWBTYDIWESJL-UHFFFAOYSA-N
XLogP1.78
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-1-(2,4-difluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-1-(2,4-difluorophenyl)pyrazole-3-carboxylate (CID 82589829) is ethyl 5-amino-4-cyano-1-(2,4-difluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-1-(2,4-difluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-1-(2,4-difluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2F)c(N)c1C#N.
What is the InChIKey of ethyl 5-amino-4-cyano-1-(2,4-difluorophenyl)pyrazole-3-carboxylate?
The InChIKey is GMPWBTYDIWESJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N4O2/c1-2-21-13(20)11-8(6-16)12(17)19(18-11)10-4-3-7(14)5-9(10)15/h3-5H,2,17H2,1H3.
What are the key properties of ethyl 5-amino-4-cyano-1-(2,4-difluorophenyl)pyrazole-3-carboxylate?
ethyl 5-amino-4-cyano-1-(2,4-difluorophenyl)pyrazole-3-carboxylate has a molecular weight of 292.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-1-(2,4-difluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 82589829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).