ethyl 5-amino-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate

C13H13F2N3O2 — CID 58739211

IUPACethyl 5-amino-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N)n(Cc2ccc(F)cc2F)n1
InChIInChI=1S/C13H13F2N3O2/c1-2-20-13(19)11-6-12(16)18(17-11)7-8-3-4-9(14)5-10(8)15/h3-6H,2,7,16H2,1H3
InChIKeyMVNOCCFLDBNYJO-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.97
Rot. Bonds4

About ethyl 5-amino-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate

ethyl 5-amino-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate (PubChem CID 58739211) 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)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate
PubChem CID58739211
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Nameethyl 5-amino-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N)n(Cc2ccc(F)cc2F)n1
InChIInChI=1S/C13H13F2N3O2/c1-2-20-13(19)11-6-12(16)18(17-11)7-8-3-4-9(14)5-10(8)15/h3-6H,2,7,16H2,1H3
InChIKeyMVNOCCFLDBNYJO-UHFFFAOYSA-N
XLogP1.97
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-amino-1-benzyl-3-methyl-1H-pyrazole-4-carboxylate
CID 692341
ethyl 5-amino-1-(2-fluorobenzyl)-1H-pyrazole-3-carboxylate
CID 11391384
dimethyl 1-(4-fluorobenzyl)-1H-pyrazole-3,5-dicarboxylate
CID 1251544
2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426
Ethyl 1-[(3-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-6-carboxylate
CID 137634289
Ethyl 1-[(4-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-6-carboxylate
CID 137636040
Ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-3-carboxylate
CID 137639960
Ethyl 1-[(2-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-6-carboxylate
CID 137642005
Ethyl 5-[(3-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-3-carboxylate
CID 137659956
methyl 1-(N-ethyl-C-phenylcarbonimidoyl)-5-methylpyrazole-3-carboxylate
CID 12883481
Ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate
CID 154637010
Ethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate
CID 2746987

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate (CID 58739211) is ethyl 5-amino-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(N)n(Cc2ccc(F)cc2F)n1.
What is the InChIKey of ethyl 5-amino-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is MVNOCCFLDBNYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c1-2-20-13(19)11-6-12(16)18(17-11)7-8-3-4-9(14)5-10(8)15/h3-6H,2,7,16H2,1H3.
What are the key properties of ethyl 5-amino-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate?
ethyl 5-amino-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 281.26 g/mol, XLogP of 1.97, 4 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)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 58739211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).