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

C8H10F3N3O2 — CID 66124999

IUPAC2,2,2-trifluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCc1nn(C)c(C(=O)OCC(F)(F)F)c1N
InChIInChI=1S/C8H10F3N3O2/c1-4-5(12)6(14(2)13-4)7(15)16-3-8(9,10)11/h3,12H2,1-2H3
InChIKeyDPBXTVWBQZIUGV-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.03
Rot. Bonds2

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

2,2,2-trifluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 66124999) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
PubChem CID66124999
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name2,2,2-trifluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCc1nn(C)c(C(=O)OCC(F)(F)F)c1N
InChIInChI=1S/C8H10F3N3O2/c1-4-5(12)6(14(2)13-4)7(15)16-3-8(9,10)11/h3,12H2,1-2H3
InChIKeyDPBXTVWBQZIUGV-UHFFFAOYSA-N
XLogP1.03
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-formyl-1,3-dimethyl-1H-pyrazole-5-carboxylate
CID 22356652
methyl 4-amino-1-ethyl-3-methyl-1H-pyrazole-5-carboxylate
CID 15836223
methyl 4-amino-1,3-dimethyl-1H-pyrazole-5-carboxylate
CID 20715109
Ethyl 1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
CID 50896718
Ethyl 5-(difluoromethyl)-1-methyl-1H-pyrazole-3-carboxylate
CID 71668973
ethyl 3-(difluoromethyl)-1-methyl-1H-pyrazole-5-carboxylate
CID 71668974
methyl 1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxylate
CID 2743727
3-(4-amino-1,3-dimethyl-1H-pyrazole-5-carbonyloxy)propanoic acid hydrochloride
CID 165942127
Ethyl 1,3,4-trimethyl-1H-pyrazole-5-carboxylate
CID 9855653
Ethyl 1-methyl-3-(trifluoromethyl)-1h-pyrazole-5-carboxylate
CID 14049150
Ethyl 1-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylate
CID 14836873
ethyl 3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate
CID 57441025

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate (CID 66124999) is 2,2,2-trifluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate is Cc1nn(C)c(C(=O)OCC(F)(F)F)c1N.
What is the InChIKey of 2,2,2-trifluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is DPBXTVWBQZIUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-4-5(12)6(14(2)13-4)7(15)16-3-8(9,10)11/h3,12H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
2,2,2-trifluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 237.18 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 66124999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).