tert-butyl N-[1-cyclopropyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate

C12H16F3N3O2 — CID 169213405

IUPACtert-butyl N-[1-cyclopropyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(C2CC2)c1C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c1-11(2,3)20-10(19)17-8-6-16-18(7-4-5-7)9(8)12(13,14)15/h6-7H,4-5H2,1-3H3,(H,17,19)
InChIKeyOVQJIPAKFFGFPO-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.58
Rot. Bonds2

About tert-butyl N-[1-cyclopropyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate

tert-butyl N-[1-cyclopropyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate (PubChem CID 169213405) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is tert-butyl N-[1-cyclopropyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyclopropyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
PubChem CID169213405
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Nametert-butyl N-[1-cyclopropyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(C2CC2)c1C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c1-11(2,3)20-10(19)17-8-6-16-18(7-4-5-7)9(8)12(13,14)15/h6-7H,4-5H2,1-3H3,(H,17,19)
InChIKeyOVQJIPAKFFGFPO-UHFFFAOYSA-N
XLogP3.58
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.58
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
tert-Butyl (3S)-3-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}piperazine-1-carboxylate
CID 57744184
Tert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate
CID 118288973
tert-butyl N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate
CID 129047148
tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 130730956
Tert-butyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 135342070
Ethyl 2,2-difluoro-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]acetate
CID 135374428
tert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate
CID 135374501
tert-butyl N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamate
CID 140844573

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclopropyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-cyclopropyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate (CID 169213405) is tert-butyl N-[1-cyclopropyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyclopropyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyclopropyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cnn(C2CC2)c1C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-cyclopropyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The InChIKey is OVQJIPAKFFGFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-11(2,3)20-10(19)17-8-6-16-18(7-4-5-7)9(8)12(13,14)15/h6-7H,4-5H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[1-cyclopropyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
tert-butyl N-[1-cyclopropyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate has a molecular weight of 291.27 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyclopropyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 169213405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).