methyl 2-[[1-(2,2-difluoroethyl)-4-methylpyrazol-3-yl]amino]acetate

C9H13F2N3O2 — CID 154881969

IUPACmethyl 2-[[1-(2,2-difluoroethyl)-4-methylpyrazol-3-yl]amino]acetate
SMILESCOC(=O)CNc1nn(CC(F)F)cc1C
InChIInChI=1S/C9H13F2N3O2/c1-6-4-14(5-7(10)11)13-9(6)12-3-8(15)16-2/h4,7H,3,5H2,1-2H3,(H,12,13)
InChIKeySNJPSVZNQJAQGG-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.04
Rot. Bonds5

About methyl 2-[[1-(2,2-difluoroethyl)-4-methylpyrazol-3-yl]amino]acetate

methyl 2-[[1-(2,2-difluoroethyl)-4-methylpyrazol-3-yl]amino]acetate (PubChem CID 154881969) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is methyl 2-[[1-(2,2-difluoroethyl)-4-methylpyrazol-3-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(2,2-difluoroethyl)-4-methylpyrazol-3-yl]amino]acetate
PubChem CID154881969
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Namemethyl 2-[[1-(2,2-difluoroethyl)-4-methylpyrazol-3-yl]amino]acetate
SMILESCOC(=O)CNc1nn(CC(F)F)cc1C
InChIInChI=1S/C9H13F2N3O2/c1-6-4-14(5-7(10)11)13-9(6)12-3-8(15)16-2/h4,7H,3,5H2,1-2H3,(H,12,13)
InChIKeySNJPSVZNQJAQGG-UHFFFAOYSA-N
XLogP1.04
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2,2-difluoroethyl)-4-methylpyrazol-3-yl]amino]acetate?
The IUPAC name of methyl 2-[[1-(2,2-difluoroethyl)-4-methylpyrazol-3-yl]amino]acetate (CID 154881969) is methyl 2-[[1-(2,2-difluoroethyl)-4-methylpyrazol-3-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-(2,2-difluoroethyl)-4-methylpyrazol-3-yl]amino]acetate?
The canonical SMILES for methyl 2-[[1-(2,2-difluoroethyl)-4-methylpyrazol-3-yl]amino]acetate is COC(=O)CNc1nn(CC(F)F)cc1C.
What is the InChIKey of methyl 2-[[1-(2,2-difluoroethyl)-4-methylpyrazol-3-yl]amino]acetate?
The InChIKey is SNJPSVZNQJAQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c1-6-4-14(5-7(10)11)13-9(6)12-3-8(15)16-2/h4,7H,3,5H2,1-2H3,(H,12,13).
What are the key properties of methyl 2-[[1-(2,2-difluoroethyl)-4-methylpyrazol-3-yl]amino]acetate?
methyl 2-[[1-(2,2-difluoroethyl)-4-methylpyrazol-3-yl]amino]acetate has a molecular weight of 233.22 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2,2-difluoroethyl)-4-methylpyrazol-3-yl]amino]acetate is sourced from PubChem (CID 154881969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).