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

C13H13F2N3O2 — CID 24824594

IUPACethyl 5-amino-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2F)c(N)c1C
InChIInChI=1S/C13H13F2N3O2/c1-3-20-13(19)11-7(2)12(16)18(17-11)10-5-4-8(14)6-9(10)15/h4-6H,3,16H2,1-2H3
InChIKeyNNYSDWXBJVBTCR-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.22
Rot. Bonds3

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

ethyl 5-amino-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylate (PubChem CID 24824594) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is ethyl 5-amino-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylate
PubChem CID24824594
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Nameethyl 5-amino-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2F)c(N)c1C
InChIInChI=1S/C13H13F2N3O2/c1-3-20-13(19)11-7(2)12(16)18(17-11)10-5-4-8(14)6-9(10)15/h4-6H,3,16H2,1-2H3
InChIKeyNNYSDWXBJVBTCR-UHFFFAOYSA-N
XLogP2.22
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-amino-1-(2-fluorobenzyl)-1H-pyrazole-3-carboxylate
CID 11391384
Methyl 5-amino-3-methyl-1-phenylpyrazole-4-carboxylate
CID 5309817
Ethyl 5-amino-4-cyano-1-phenyl-1H-pyrazole-3-carboxylate
CID 13329148
Ethyl 5-amino-1-phenyl-1H-pyrazole-3-carboxylate
CID 23630921
Diethyl 5-anilino-1H-pyrazole-3,4-dicarboxylate
CID 15143111
Ethyl 5-amino-1-(2,4-difluorophenyl)-1H-pyrazole-3-carboxylate
CID 14994513
ethyl 1-phenyl-5-(trifluoromethyl)-1 H-pyrazole-3-carboxylate
CID 15205127
Ethyl 5-amino-4-cyano-1-(2,4-difluorophenyl)pyrazole-3-carboxylate
CID 82589829
1H-Pyrazole-3-carboxylic acid, 4-methyl-1-phenyl-5-(trifluoromethyl)-, methyl ester
CID 135064092
ethyl 1-(p-tolyl)-5-((3-(trifluoromethyl)bicyclo[1.1.1]pentan-1-yl)amino)-1H-pyrazole-3-carboxylate
CID 167313180
ethyl 5-amino-4-cyano-1-(2,4-dichlorophenyl)-1H-pyrazole-3-carboxylate
CID 821822
Ethyl 5-amino-1-(4-chlorophenyl)-1H-pyrazole-3-carboxylate
CID 20321875

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylate (CID 24824594) is ethyl 5-amino-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2F)c(N)c1C.
What is the InChIKey of ethyl 5-amino-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylate?
The InChIKey is NNYSDWXBJVBTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c1-3-20-13(19)11-7(2)12(16)18(17-11)10-5-4-8(14)6-9(10)15/h4-6H,3,16H2,1-2H3.
What are the key properties of ethyl 5-amino-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylate?
ethyl 5-amino-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylate has a molecular weight of 281.26 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 24824594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).