tert-butyl 3-amino-5-(trifluoromethyl)pyrazole-1-carboxylate

C9H12F3N3O2 — CID 155753688

IUPACtert-butyl 3-amino-5-(trifluoromethyl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N)cc1C(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-8(2,3)17-7(16)15-5(9(10,11)12)4-6(13)14-15/h4H,1-3H3,(H2,13,14)
InChIKeyQJWFQWIMHLBPLK-UHFFFAOYSA-N
MW251.21 g/mol
LogP2.27
Rot. Bonds

About tert-butyl 3-amino-5-(trifluoromethyl)pyrazole-1-carboxylate

tert-butyl 3-amino-5-(trifluoromethyl)pyrazole-1-carboxylate (PubChem CID 155753688) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is tert-butyl 3-amino-5-(trifluoromethyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-(trifluoromethyl)pyrazole-1-carboxylate
PubChem CID155753688
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Nametert-butyl 3-amino-5-(trifluoromethyl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N)cc1C(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-8(2,3)17-7(16)15-5(9(10,11)12)4-6(13)14-15/h4H,1-3H3,(H2,13,14)
InChIKeyQJWFQWIMHLBPLK-UHFFFAOYSA-N
XLogP2.27
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-amino-3-methyl-1H-pyrazole-1-carboxylate
CID 56972293
tert-butyl 3-amino-5-methyl-1H-pyrazole-1-carboxylate
CID 11321537
2,2,2-trifluoroethyl N-(1,5-dimethyl-1H-pyrazol-3-yl)carbamate
CID 129912647
t-Butyl 3-amino-5-(perfluoroethyl)-1h-pyrazole-1-carboxylate
CID 176453047
1-Boc-3-trifluoromethylpyrazole-5-boronic acid
CID 57415750
prop-1-en-2-yl N-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate
CID 66728821
tert-butyl N-[1-amino-3-(trifluoromethyl)pyrazol-5-yl]-N-methylcarbamate
CID 90796907
tert-butyl N-methyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate
CID 124035715
5-Amino-3-(trifluoromethyl)pyrazole-1-carboxylic acid
CID 137375404
Tert-butyl 5-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-1-carboxylate
CID 140310045
Tert-butyl 4-[3-amino-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 166833831
tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate
CID 169179931

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-(trifluoromethyl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-5-(trifluoromethyl)pyrazole-1-carboxylate (CID 155753688) is tert-butyl 3-amino-5-(trifluoromethyl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-5-(trifluoromethyl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5-(trifluoromethyl)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(N)cc1C(F)(F)F.
What is the InChIKey of tert-butyl 3-amino-5-(trifluoromethyl)pyrazole-1-carboxylate?
The InChIKey is QJWFQWIMHLBPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-8(2,3)17-7(16)15-5(9(10,11)12)4-6(13)14-15/h4H,1-3H3,(H2,13,14).
What are the key properties of tert-butyl 3-amino-5-(trifluoromethyl)pyrazole-1-carboxylate?
tert-butyl 3-amino-5-(trifluoromethyl)pyrazole-1-carboxylate has a molecular weight of 251.21 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-(trifluoromethyl)pyrazole-1-carboxylate is sourced from PubChem (CID 155753688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).