ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate

C18H19F3N4O2 — CID 129096113

IUPACethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2cnc(N3CC4CC4C3)cc2C(F)(F)F)c1
InChIInChI=1S/C18H19F3N4O2/c1-2-27-17(26)14-6-23-25(10-14)9-13-5-22-16(4-15(13)18(19,20)21)24-7-11-3-12(11)8-24/h4-6,10-12H,2-3,7-9H2,1H3
InChIKeyOUUGRQDSIGLGRL-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.98
Rot. Bonds5

About ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate

ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate (PubChem CID 129096113) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
PubChem CID129096113
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Nameethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2cnc(N3CC4CC4C3)cc2C(F)(F)F)c1
InChIInChI=1S/C18H19F3N4O2/c1-2-27-17(26)14-6-23-25(10-14)9-13-5-22-16(4-15(13)18(19,20)21)24-7-11-3-12(11)8-24/h4-6,10-12H,2-3,7-9H2,1H3
InChIKeyOUUGRQDSIGLGRL-UHFFFAOYSA-N
XLogP2.98
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate (CID 129096113) is ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2cnc(N3CC4CC4C3)cc2C(F)(F)F)c1.
What is the InChIKey of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The InChIKey is OUUGRQDSIGLGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-2-27-17(26)14-6-23-25(10-14)9-13-5-22-16(4-15(13)18(19,20)21)24-7-11-3-12(11)8-24/h4-6,10-12H,2-3,7-9H2,1H3.
What are the key properties of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate has a molecular weight of 380.37 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 129096113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).