2,2-difluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate

C8H11F2N3O2 — CID 66125010

IUPAC2,2-difluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCc1nn(C)c(C(=O)OCC(F)F)c1N
InChIInChI=1S/C8H11F2N3O2/c1-4-6(11)7(13(2)12-4)8(14)15-3-5(9)10/h5H,3,11H2,1-2H3
InChIKeyLNHMVKRFRZUVLB-UHFFFAOYSA-N
MW219.19 g/mol
LogP0.73
Rot. Bonds3

About 2,2-difluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate

2,2-difluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 66125010) has the molecular formula C8H11F2N3O2 and a molecular weight of 219.19 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
PubChem CID66125010
Molecular FormulaC8H11F2N3O2
Molecular Weight219.19 g/mol
Exact Mass219.08
IUPAC Name2,2-difluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCc1nn(C)c(C(=O)OCC(F)F)c1N
InChIInChI=1S/C8H11F2N3O2/c1-4-6(11)7(13(2)12-4)8(14)15-3-5(9)10/h5H,3,11H2,1-2H3
InChIKeyLNHMVKRFRZUVLB-UHFFFAOYSA-N
XLogP0.73
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxyethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66124995
2-pyrrolidin-1-ylethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 114015226
[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66125383
1-cyanopropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66123847
[4-(methylamino)-4-oxobutyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66124815
(4-fluoro-2-methylphenyl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 114348589
(1-oxo-1-piperidin-1-ylpropan-2-yl) 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66124225
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66125389
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66125387
2-(2-oxoimidazolidin-1-yl)ethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66125006
4-amino-N-(1-methoxypropan-2-yl)-N,1,3-trimethylpyrazole-5-carboxamide
CID 66124373
(3,5-dimethylcyclohexyl) 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66124416

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate (CID 66125010) is 2,2-difluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate is Cc1nn(C)c(C(=O)OCC(F)F)c1N.
What is the InChIKey of 2,2-difluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is LNHMVKRFRZUVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O2/c1-4-6(11)7(13(2)12-4)8(14)15-3-5(9)10/h5H,3,11H2,1-2H3.
What are the key properties of 2,2-difluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
2,2-difluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 219.19 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 66125010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).