[2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate

C17H19F2N3O3 — CID 135370777

IUPAC[2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate
SMILESCCCn1nc(CC)c(C(=O)OCC(=O)c2ccc(F)cc2F)c1N
InChIInChI=1S/C17H19F2N3O3/c1-3-7-22-16(20)15(13(4-2)21-22)17(24)25-9-14(23)11-6-5-10(18)8-12(11)19/h5-6,8H,3-4,7,9,20H2,1-2H3
InChIKeyJGFLAZMUIKHVCX-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.76
Rot. Bonds7

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

[2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate (PubChem CID 135370777) has the molecular formula C17H19F2N3O3 and a molecular weight of 351.35 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate
PubChem CID135370777
Molecular FormulaC17H19F2N3O3
Molecular Weight351.35 g/mol
Exact Mass351.14
IUPAC Name[2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate
SMILESCCCn1nc(CC)c(C(=O)OCC(=O)c2ccc(F)cc2F)c1N
InChIInChI=1S/C17H19F2N3O3/c1-3-7-22-16(20)15(13(4-2)21-22)17(24)25-9-14(23)11-6-5-10(18)8-12(11)19/h5-6,8H,3-4,7,9,20H2,1-2H3
InChIKeyJGFLAZMUIKHVCX-UHFFFAOYSA-N
XLogP2.76
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate?
The IUPAC name of [2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate (CID 135370777) is [2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate is CCCn1nc(CC)c(C(=O)OCC(=O)c2ccc(F)cc2F)c1N.
What is the InChIKey of [2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate?
The InChIKey is JGFLAZMUIKHVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O3/c1-3-7-22-16(20)15(13(4-2)21-22)17(24)25-9-14(23)11-6-5-10(18)8-12(11)19/h5-6,8H,3-4,7,9,20H2,1-2H3.
What are the key properties of [2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate?
[2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate has a molecular weight of 351.35 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate is sourced from PubChem (CID 135370777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).