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

C17H17F2N3O4 — CID 135371969

IUPAC[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-(methoxymethyl)pyrazole-4-carboxylate
SMILESCOCc1nn(C2CC2)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C17H17F2N3O4/c1-25-7-12-15(16(20)22(21-12)9-5-6-9)17(24)26-8-13(23)14-10(18)3-2-4-11(14)19/h2-4,9H,5-8,20H2,1H3
InChIKeyDHJNTSZMARUENM-UHFFFAOYSA-N
MW365.34 g/mol
LogP2.26
Rot. Bonds7

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

[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-(methoxymethyl)pyrazole-4-carboxylate (PubChem CID 135371969) has the molecular formula C17H17F2N3O4 and a molecular weight of 365.34 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-(methoxymethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-(methoxymethyl)pyrazole-4-carboxylate
PubChem CID135371969
Molecular FormulaC17H17F2N3O4
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-(methoxymethyl)pyrazole-4-carboxylate
SMILESCOCc1nn(C2CC2)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C17H17F2N3O4/c1-25-7-12-15(16(20)22(21-12)9-5-6-9)17(24)26-8-13(23)14-10(18)3-2-4-11(14)19/h2-4,9H,5-8,20H2,1H3
InChIKeyDHJNTSZMARUENM-UHFFFAOYSA-N
XLogP2.26
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-(methoxymethyl)pyrazole-4-carboxylate?
The IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-(methoxymethyl)pyrazole-4-carboxylate (CID 135371969) is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-(methoxymethyl)pyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-(methoxymethyl)pyrazole-4-carboxylate?
The canonical SMILES for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-(methoxymethyl)pyrazole-4-carboxylate is COCc1nn(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-(methoxymethyl)pyrazole-4-carboxylate?
The InChIKey is DHJNTSZMARUENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O4/c1-25-7-12-15(16(20)22(21-12)9-5-6-9)17(24)26-8-13(23)14-10(18)3-2-4-11(14)19/h2-4,9H,5-8,20H2,1H3.
What are the key properties of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-(methoxymethyl)pyrazole-4-carboxylate?
[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-(methoxymethyl)pyrazole-4-carboxylate has a molecular weight of 365.34 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-(methoxymethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 135371969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).