ethyl 1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl methanesulfonate

C35H36F6N4O7S — CID 158284667

IUPACethyl 1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl methanesulfonate
SMILESCCOC(=O)c1cnn(Cc2ccc(CN3CC4CC4C3=O)c(C(F)(F)F)c2)c1.CS(=O)(=O)OCc1ccc(CN2CC3CC3C2=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O3.C15H16F3NO4S/c1-2-29-19(28)15-7-24-26(11-15)8-12-3-4-13(17(5-12)20(21,22)23)9-25-10-14-6-16(14)18(25)27;1-24(21,22)23-8-9-2-3-10(13(4-9)15(16,17)18)6-19-7-11-5-12(11)14(19)20/h3-5,7,11,14,16H,2,6,8-10H2,1H3;2-4,11-12H,5-8H2,1H3
InChIKeyGKQBFVOUBRDMBX-UHFFFAOYSA-N
MW770.75 g/mol
LogP5.27
Rot. Bonds11

About ethyl 1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl methanesulfonate

ethyl 1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl methanesulfonate (PubChem CID 158284667) has the molecular formula C35H36F6N4O7S and a molecular weight of 770.75 g/mol. Its IUPAC name is ethyl 1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl methanesulfonate.

Molecular Properties

Compound Nameethyl 1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl methanesulfonate
PubChem CID158284667
Molecular FormulaC35H36F6N4O7S
Molecular Weight770.75 g/mol
Exact Mass770.22
IUPAC Nameethyl 1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl methanesulfonate
SMILESCCOC(=O)c1cnn(Cc2ccc(CN3CC4CC4C3=O)c(C(F)(F)F)c2)c1.CS(=O)(=O)OCc1ccc(CN2CC3CC3C2=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O3.C15H16F3NO4S/c1-2-29-19(28)15-7-24-26(11-15)8-12-3-4-13(17(5-12)20(21,22)23)9-25-10-14-6-16(14)18(25)27;1-24(21,22)23-8-9-2-3-10(13(4-9)15(16,17)18)6-19-7-11-5-12(11)14(19)20/h3-5,7,11,14,16H,2,6,8-10H2,1H3;2-4,11-12H,5-8H2,1H3
InChIKeyGKQBFVOUBRDMBX-UHFFFAOYSA-N
XLogP5.27
TPSA128.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.75
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl methanesulfonate with MolForge

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Related Compounds

ethyl 1-[[4-[(4-oxo-3-azabicyclo[4.1.0]heptan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylate
CID 129097112
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
ethyl 1-[[4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]methyl]pyrazole-4-carboxylate
CID 129097196
1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 175889166
ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate
CID 170757143
ethyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate
CID 135353252
ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 156771833
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid
CID 175889479
ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate
CID 166738242
6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid
CID 81497892
ethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate
CID 164540086
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 156825859

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl methanesulfonate?
The IUPAC name of ethyl 1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl methanesulfonate (CID 158284667) is ethyl 1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl methanesulfonate.
What is the SMILES notation for ethyl 1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl methanesulfonate?
The canonical SMILES for ethyl 1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl methanesulfonate is CCOC(=O)c1cnn(Cc2ccc(CN3CC4CC4C3=O)c(C(F)(F)F)c2)c1.CS(=O)(=O)OCc1ccc(CN2CC3CC3C2=O)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl methanesulfonate?
The InChIKey is GKQBFVOUBRDMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3.C15H16F3NO4S/c1-2-29-19(28)15-7-24-26(11-15)8-12-3-4-13(17(5-12)20(21,22)23)9-25-10-14-6-16(14)18(25)27;1-24(21,22)23-8-9-2-3-10(13(4-9)15(16,17)18)6-19-7-11-5-12(11)14(19)20/h3-5,7,11,14,16H,2,6,8-10H2,1H3;2-4,11-12H,5-8H2,1H3.
What are the key properties of ethyl 1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl methanesulfonate?
ethyl 1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl methanesulfonate has a molecular weight of 770.75 g/mol, XLogP of 5.27, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]methyl methanesulfonate is sourced from PubChem (CID 158284667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).