tert-butyl 4-methyl-5-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxy-3,4-dihydropyrazole-2-carboxylate

C13H19F3N2O3 — CID 147171564

IUPACtert-butyl 4-methyl-5-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxy-3,4-dihydropyrazole-2-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)N=C1O[C@@H]1C[C@@H]1C(F)(F)F
InChIInChI=1S/C13H19F3N2O3/c1-7-6-18(11(19)21-12(2,3)4)17-10(7)20-9-5-8(9)13(14,15)16/h7-9H,5-6H2,1-4H3/t7?,8-,9+/m0/s1
InChIKeyBXUWZWBTZFUOHU-SXNZSPLWSA-N
MW308.30 g/mol
LogP3.15
Rot. Bonds1

About tert-butyl 4-methyl-5-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxy-3,4-dihydropyrazole-2-carboxylate

tert-butyl 4-methyl-5-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxy-3,4-dihydropyrazole-2-carboxylate (PubChem CID 147171564) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is tert-butyl 4-methyl-5-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxy-3,4-dihydropyrazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-5-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxy-3,4-dihydropyrazole-2-carboxylate
PubChem CID147171564
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Nametert-butyl 4-methyl-5-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxy-3,4-dihydropyrazole-2-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)N=C1O[C@@H]1C[C@@H]1C(F)(F)F
InChIInChI=1S/C13H19F3N2O3/c1-7-6-18(11(19)21-12(2,3)4)17-10(7)20-9-5-8(9)13(14,15)16/h7-9H,5-6H2,1-4H3/t7?,8-,9+/m0/s1
InChIKeyBXUWZWBTZFUOHU-SXNZSPLWSA-N
XLogP3.15
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-methyl-5-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxy-3,4-dihydropyrazole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazole-1-carboxylate
CID 134398545
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 170404412
1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 125181020
tert-butyl 5-(trifluoromethyl)-3,4-dihydropyrazole-2-carboxylate
CID 141437565
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid
CID 124669202
tert-butyl 3-[(1R,2R)-2-methylcyclopropyl]oxypyrazole-1-carboxylate
CID 134393511
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 97357366
tert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate
CID 162422265
ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 172626143
tert-butyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162761492
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-5-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxy-3,4-dihydropyrazole-2-carboxylate?
The IUPAC name of tert-butyl 4-methyl-5-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxy-3,4-dihydropyrazole-2-carboxylate (CID 147171564) is tert-butyl 4-methyl-5-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxy-3,4-dihydropyrazole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-5-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxy-3,4-dihydropyrazole-2-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-5-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxy-3,4-dihydropyrazole-2-carboxylate is CC1CN(C(=O)OC(C)(C)C)N=C1O[C@@H]1C[C@@H]1C(F)(F)F.
What is the InChIKey of tert-butyl 4-methyl-5-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxy-3,4-dihydropyrazole-2-carboxylate?
The InChIKey is BXUWZWBTZFUOHU-SXNZSPLWSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-7-6-18(11(19)21-12(2,3)4)17-10(7)20-9-5-8(9)13(14,15)16/h7-9H,5-6H2,1-4H3/t7?,8-,9+/m0/s1.
What are the key properties of tert-butyl 4-methyl-5-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxy-3,4-dihydropyrazole-2-carboxylate?
tert-butyl 4-methyl-5-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxy-3,4-dihydropyrazole-2-carboxylate has a molecular weight of 308.30 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-5-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxy-3,4-dihydropyrazole-2-carboxylate is sourced from PubChem (CID 147171564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).