tert-butyl 4-ethyl-5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 4-ethyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;bis(carbon dioxide);2-[1-(trifluoromethyl)cyclopropyl]ethanol

C34H48F6N4O11 — CID 176543204

IUPACtert-butyl 4-ethyl-5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 4-ethyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;bis(carbon dioxide);2-[1-(trifluoromethyl)cyclopropyl]ethanol
SMILESCCc1cn(C(=O)OC(C)(C)C)[nH]c1=O.CCc1cn(C(=O)OC(C)(C)C)nc1OCCC1(C(F)(F)F)CC1.O=C=O.O=C=O.OCCC1(C(F)(F)F)CC1
InChIInChI=1S/C16H23F3N2O3.C10H16N2O3.C6H9F3O.2CO2/c1-5-11-10-21(13(22)24-14(2,3)4)20-12(11)23-9-8-15(6-7-15)16(17,18)19;1-5-7-6-12(11-8(7)13)9(14)15-10(2,3)4;7-6(8,9)5(1-2-5)3-4-10;2*2-1-3/h10H,5-9H2,1-4H3;6H,5H2,1-4H3,(H,11,13);10H,1-4H2;;
InChIKeyVXMMOTWPHJPGIS-UHFFFAOYSA-N
MW802.76 g/mol
LogP6.41
Rot. Bonds8

About tert-butyl 4-ethyl-5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 4-ethyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;bis(carbon dioxide);2-[1-(trifluoromethyl)cyclopropyl]ethanol

tert-butyl 4-ethyl-5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 4-ethyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;bis(carbon dioxide);2-[1-(trifluoromethyl)cyclopropyl]ethanol (PubChem CID 176543204) has the molecular formula C34H48F6N4O11 and a molecular weight of 802.76 g/mol. Its IUPAC name is tert-butyl 4-ethyl-5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 4-ethyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;bis(carbon dioxide);2-[1-(trifluoromethyl)cyclopropyl]ethanol.

Molecular Properties

Compound Nametert-butyl 4-ethyl-5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 4-ethyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;bis(carbon dioxide);2-[1-(trifluoromethyl)cyclopropyl]ethanol
PubChem CID176543204
Molecular FormulaC34H48F6N4O11
Molecular Weight802.76 g/mol
Exact Mass802.32
IUPAC Nametert-butyl 4-ethyl-5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 4-ethyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;bis(carbon dioxide);2-[1-(trifluoromethyl)cyclopropyl]ethanol
SMILESCCc1cn(C(=O)OC(C)(C)C)[nH]c1=O.CCc1cn(C(=O)OC(C)(C)C)nc1OCCC1(C(F)(F)F)CC1.O=C=O.O=C=O.OCCC1(C(F)(F)F)CC1
InChIInChI=1S/C16H23F3N2O3.C10H16N2O3.C6H9F3O.2CO2/c1-5-11-10-21(13(22)24-14(2,3)4)20-12(11)23-9-8-15(6-7-15)16(17,18)19;1-5-7-6-12(11-8(7)13)9(14)15-10(2,3)4;7-6(8,9)5(1-2-5)3-4-10;2*2-1-3/h10H,5-9H2,1-4H3;6H,5H2,1-4H3,(H,11,13);10H,1-4H2;;
InChIKeyVXMMOTWPHJPGIS-UHFFFAOYSA-N
XLogP6.41
TPSA205.95 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.76
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 4-ethyl-5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 4-ethyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;bis(carbon dioxide);2-[1-(trifluoromethyl)cyclopropyl]ethanol with MolForge

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Related Compounds

3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylic acid
CID 151162798
1-O-tert-butyl 4-O-ethyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1,4-dicarboxylate;2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate
CID 160916625
tert-butyl 3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methanol
CID 159107032
tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate;[1-(trifluoromethyl)cyclopropyl]methanol
CID 159724250
tert-butyl 2-fluoro-6-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1,5-dihydropyrazol-2-yl]pyridine-3-carboxylate
CID 139428711
tert-butyl 3-[2-(1-methylcyclopropyl)ethoxy]pyrazole-1-carboxylate
CID 134393462
tert-butyl 3-(3,3-dimethylbutoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;3,3-dimethylbutan-1-ol
CID 167690691
tert-butyl 3-(2-hydroxyethoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 166517158
CID 153335568
CID 153335568
tert-butyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 3147027
tert-butyl 3,4-dimethylpyrazole-1-carboxylate
CID 89010836
6-[4-(benzenesulfonyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
CID 153410276

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 4-ethyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;bis(carbon dioxide);2-[1-(trifluoromethyl)cyclopropyl]ethanol?
The IUPAC name of tert-butyl 4-ethyl-5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 4-ethyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;bis(carbon dioxide);2-[1-(trifluoromethyl)cyclopropyl]ethanol (CID 176543204) is tert-butyl 4-ethyl-5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 4-ethyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;bis(carbon dioxide);2-[1-(trifluoromethyl)cyclopropyl]ethanol.
What is the SMILES notation for tert-butyl 4-ethyl-5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 4-ethyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;bis(carbon dioxide);2-[1-(trifluoromethyl)cyclopropyl]ethanol?
The canonical SMILES for tert-butyl 4-ethyl-5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 4-ethyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;bis(carbon dioxide);2-[1-(trifluoromethyl)cyclopropyl]ethanol is CCc1cn(C(=O)OC(C)(C)C)[nH]c1=O.CCc1cn(C(=O)OC(C)(C)C)nc1OCCC1(C(F)(F)F)CC1.O=C=O.O=C=O.OCCC1(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-ethyl-5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 4-ethyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;bis(carbon dioxide);2-[1-(trifluoromethyl)cyclopropyl]ethanol?
The InChIKey is VXMMOTWPHJPGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O3.C10H16N2O3.C6H9F3O.2CO2/c1-5-11-10-21(13(22)24-14(2,3)4)20-12(11)23-9-8-15(6-7-15)16(17,18)19;1-5-7-6-12(11-8(7)13)9(14)15-10(2,3)4;7-6(8,9)5(1-2-5)3-4-10;2*2-1-3/h10H,5-9H2,1-4H3;6H,5H2,1-4H3,(H,11,13);10H,1-4H2;;.
What are the key properties of tert-butyl 4-ethyl-5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 4-ethyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;bis(carbon dioxide);2-[1-(trifluoromethyl)cyclopropyl]ethanol?
tert-butyl 4-ethyl-5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 4-ethyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;bis(carbon dioxide);2-[1-(trifluoromethyl)cyclopropyl]ethanol has a molecular weight of 802.76 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 4-ethyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;bis(carbon dioxide);2-[1-(trifluoromethyl)cyclopropyl]ethanol is sourced from PubChem (CID 176543204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).