tert-butyl N-[1-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]carbamate

C14H22F3N3O3 — CID 178139610

IUPACtert-butyl N-[1-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]carbamate
SMILESCOc1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H22F3N3O3/c1-12(2,3)23-11(21)18-13(4,5)8-20-10(22-6)7-9(19-20)14(15,16)17/h7H,8H2,1-6H3,(H,18,21)
InChIKeyLYQSWEARIBLMKD-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.21
Rot. Bonds4

About tert-butyl N-[1-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]carbamate

tert-butyl N-[1-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]carbamate (PubChem CID 178139610) has the molecular formula C14H22F3N3O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is tert-butyl N-[1-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]carbamate
PubChem CID178139610
Molecular FormulaC14H22F3N3O3
Molecular Weight337.34 g/mol
Exact Mass337.16
IUPAC Nametert-butyl N-[1-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]carbamate
SMILESCOc1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H22F3N3O3/c1-12(2,3)23-11(21)18-13(4,5)8-20-10(22-6)7-9(19-20)14(15,16)17/h7H,8H2,1-6H3,(H,18,21)
InChIKeyLYQSWEARIBLMKD-UHFFFAOYSA-N
XLogP3.21
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyacetamide
CID 2801297
N-tert-butyl-2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropanamide
CID 2801302
(3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid;hydrochloride
CID 68985265
(3R)-3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyethyl]piperazine-1-carboxylic acid;hydrochloride
CID 68985998
1-Butyl-5-methoxy-3-(trifluoromethyl)pyrazole
CID 151494719
tert-butyl N-[3-[[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]cyclobutyl]carbamate
CID 169603732
Tert-butyl 5-(difluoromethoxy)-3-(difluoromethyl)pyrazole-1-carboxylate
CID 169749663
[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl] carbamate
CID 169777660
Tert-butyl 3-(difluoromethoxy)-5-methylpyrazole-1-carboxylate
CID 170700964
Ethane;5-methoxy-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 172596749
Ethane;1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazole
CID 172596805
tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-(2,5-dimethylpyrazol-3-yl)oxypropyl]carbamate
CID 177367575

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]carbamate (CID 178139610) is tert-butyl N-[1-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]carbamate is COc1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]carbamate?
The InChIKey is LYQSWEARIBLMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O3/c1-12(2,3)23-11(21)18-13(4,5)8-20-10(22-6)7-9(19-20)14(15,16)17/h7H,8H2,1-6H3,(H,18,21).
What are the key properties of tert-butyl N-[1-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]carbamate?
tert-butyl N-[1-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]carbamate has a molecular weight of 337.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]carbamate is sourced from PubChem (CID 178139610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).