[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-ethylpyrazole-4-carboxylate

C17H17F2N3O3 — CID 135371064

IUPAC[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-ethylpyrazole-4-carboxylate
SMILESCCc1nn(C2CC2)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C17H17F2N3O3/c1-2-12-15(16(20)22(21-12)9-6-7-9)17(24)25-8-13(23)14-10(18)4-3-5-11(14)19/h3-5,9H,2,6-8,20H2,1H3
InChIKeyMZRHDFRQBVLWBG-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.68
Rot. Bonds6

About [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-ethylpyrazole-4-carboxylate

[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-ethylpyrazole-4-carboxylate (PubChem CID 135371064) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-ethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-ethylpyrazole-4-carboxylate
PubChem CID135371064
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-ethylpyrazole-4-carboxylate
SMILESCCc1nn(C2CC2)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C17H17F2N3O3/c1-2-12-15(16(20)22(21-12)9-6-7-9)17(24)25-8-13(23)14-10(18)4-3-5-11(14)19/h3-5,9H,2,6-8,20H2,1H3
InChIKeyMZRHDFRQBVLWBG-UHFFFAOYSA-N
XLogP2.68
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-ethylpyrazole-4-carboxylate?
The IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-ethylpyrazole-4-carboxylate (CID 135371064) is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-ethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-ethylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-ethylpyrazole-4-carboxylate is CCc1nn(C2CC2)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-ethylpyrazole-4-carboxylate?
The InChIKey is MZRHDFRQBVLWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c1-2-12-15(16(20)22(21-12)9-6-7-9)17(24)25-8-13(23)14-10(18)4-3-5-11(14)19/h3-5,9H,2,6-8,20H2,1H3.
What are the key properties of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-ethylpyrazole-4-carboxylate?
[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-ethylpyrazole-4-carboxylate has a molecular weight of 349.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-ethylpyrazole-4-carboxylate is sourced from PubChem (CID 135371064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).