tert-butyl N-[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]carbamate

C11H16F3N3O2 — CID 175533862

IUPACtert-butyl N-[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]carbamate
SMILESCc1nn(C(F)C(F)F)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H16F3N3O2/c1-6-7(15-10(18)19-11(2,3)4)5-17(16-6)9(14)8(12)13/h5,8-9H,1-4H3,(H,15,18)
InChIKeyUFKMADBIAJCSPL-UHFFFAOYSA-N
MW279.26 g/mol
LogP3.27
Rot. Bonds3

About tert-butyl N-[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]carbamate

tert-butyl N-[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]carbamate (PubChem CID 175533862) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]carbamate
PubChem CID175533862
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Nametert-butyl N-[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]carbamate
SMILESCc1nn(C(F)C(F)F)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H16F3N3O2/c1-6-7(15-10(18)19-11(2,3)4)5-17(16-6)9(14)8(12)13/h5,8-9H,1-4H3,(H,15,18)
InChIKeyUFKMADBIAJCSPL-UHFFFAOYSA-N
XLogP3.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 4-amino-3-methyl-1H-pyrazole-1-carboxylate
CID 60027404
tert-butyl N-(5-(difluoromethyl)-1-(piperidin-4-yl)-1H-pyrazol-4-yl)carbamate
CID 138005997
tert-butyl N-(1-(piperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl)carbamate
CID 138047230
tert-butyl N-(5-ethynyl-1-methyl-1H-pyrazol-4-yl)carbamate
CID 155820579
N-(1,3-dimethylpyrazol-4-yl)acetamide
CID 19346285
methyl (2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)carbamate
CID 71807998
tert-Butyl (3S)-3-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}piperazine-1-carboxylate
CID 57744184
1-[4-Amino-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol
CID 90105558
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]formamide
CID 91159395
tert-Butyl (1-(trifluoromethyl)-1H-pyrazol-4-yl)carbamate
CID 99982837
Tert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate
CID 118288973
1-[4-Amino-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol
CID 118365555

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]carbamate (CID 175533862) is tert-butyl N-[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]carbamate is Cc1nn(C(F)C(F)F)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]carbamate?
The InChIKey is UFKMADBIAJCSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-6-7(15-10(18)19-11(2,3)4)5-17(16-6)9(14)8(12)13/h5,8-9H,1-4H3,(H,15,18).
What are the key properties of tert-butyl N-[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]carbamate?
tert-butyl N-[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]carbamate has a molecular weight of 279.26 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 175533862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).