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

C9H12F3N3O2 — CID 163333240

IUPACtert-butyl N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-8(2,3)17-7(16)14-5-4-13-15-6(5)9(10,11)12/h4H,1-3H3,(H,13,15)(H,14,16)
InChIKeyHSPLCKVBHSJCIQ-UHFFFAOYSA-N
MW251.21 g/mol
LogP2.78
Rot. Bonds1

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

tert-butyl N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate (PubChem CID 163333240) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is tert-butyl N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate
PubChem CID163333240
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Nametert-butyl N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-8(2,3)17-7(16)14-5-4-13-15-6(5)9(10,11)12/h4H,1-3H3,(H,13,15)(H,14,16)
InChIKeyHSPLCKVBHSJCIQ-UHFFFAOYSA-N
XLogP2.78
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-methyl-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate
CID 155144878
tert-butyl N-(4-formyl-1H-pyrazol-5-yl)carbamate
CID 20624447
tert-butyl N-(6-bromo-1H-indazol-5-yl)carbamate
CID 118182563
3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid
CID 131617499
tert-butyl N-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155729088
tert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane
CID 156715413
tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate
CID 130453693
tert-butyl N-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 169213488
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-[5-methoxy-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane
CID 156715354
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169136684

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate (CID 163333240) is tert-butyl N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cn[nH]c1C(F)(F)F.
What is the InChIKey of tert-butyl N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate?
The InChIKey is HSPLCKVBHSJCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-8(2,3)17-7(16)14-5-4-13-15-6(5)9(10,11)12/h4H,1-3H3,(H,13,15)(H,14,16).
What are the key properties of tert-butyl N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate?
tert-butyl N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate has a molecular weight of 251.21 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate is sourced from PubChem (CID 163333240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).