tert-butyl N-[2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxoethyl]carbamate

C13H18F3N3O3 — CID 156688938

IUPACtert-butyl N-[2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxoethyl]carbamate
SMILESCc1c(C(=O)CNC(=O)OC(C)(C)C)cnn1CC(F)(F)F
InChIInChI=1S/C13H18F3N3O3/c1-8-9(5-18-19(8)7-13(14,15)16)10(20)6-17-11(21)22-12(2,3)4/h5H,6-7H2,1-4H3,(H,17,21)
InChIKeyVCLRHNDHDSJQDF-UHFFFAOYSA-N
MW321.30 g/mol
LogP2.46
Rot. Bonds4

About tert-butyl N-[2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxoethyl]carbamate (PubChem CID 156688938) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is tert-butyl N-[2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxoethyl]carbamate
PubChem CID156688938
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Nametert-butyl N-[2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxoethyl]carbamate
SMILESCc1c(C(=O)CNC(=O)OC(C)(C)C)cnn1CC(F)(F)F
InChIInChI=1S/C13H18F3N3O3/c1-8-9(5-18-19(8)7-13(14,15)16)10(20)6-17-11(21)22-12(2,3)4/h5H,6-7H2,1-4H3,(H,17,21)
InChIKeyVCLRHNDHDSJQDF-UHFFFAOYSA-N
XLogP2.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 1-methyl-4-oxo-1H,4H,5H,6H,7H-pyrazolo(3,4-c)pyridine-6-carboxylate
CID 69346852
2-amino-1-[3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]ethan-1-one hydrochloride
CID 165895653
O-tert-Butyl N-[(2S)-3-(methylamino)-2-({[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}amino)-3-oxopropyl]carbamate
CID 57519477
1-(5-Methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl)ethanone
CID 67182258
[4-(1,3-Dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamic acid
CID 134540653
tert-butyl N-[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamate
CID 134554101
[[3-(Difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]methyl acetate
CID 140289313
2-[4-Acetyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 141194081
tert-butyl N-[2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]carbamate
CID 141527832
tert-butyl N-[2-[4-acetyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate
CID 149197913
tert-butyl N-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]carbamate
CID 151730351
2-Amino-1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone;hydrochloride
CID 156360147

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxoethyl]carbamate (CID 156688938) is tert-butyl N-[2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxoethyl]carbamate is Cc1c(C(=O)CNC(=O)OC(C)(C)C)cnn1CC(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxoethyl]carbamate?
The InChIKey is VCLRHNDHDSJQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-8-9(5-18-19(8)7-13(14,15)16)10(20)6-17-11(21)22-12(2,3)4/h5H,6-7H2,1-4H3,(H,17,21).
What are the key properties of tert-butyl N-[2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxoethyl]carbamate has a molecular weight of 321.30 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 156688938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).