ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

C19H21F3N4O2 — CID 140932729

IUPACethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C)nc1C(F)(F)F
InChIInChI=1S/C19H21F3N4O2/c1-3-28-18(27)15-10-26(24-17(15)19(20,21)22)9-12-4-5-16(23-11(12)2)25-7-13-6-14(13)8-25/h4-5,10,13-14H,3,6-9H2,1-2H3
InChIKeyMIQVLOTTYPMCMH-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.29
Rot. Bonds5

About ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 140932729) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID140932729
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Nameethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C)nc1C(F)(F)F
InChIInChI=1S/C19H21F3N4O2/c1-3-28-18(27)15-10-26(24-17(15)19(20,21)22)9-12-4-5-16(23-11(12)2)25-7-13-6-14(13)8-25/h4-5,10,13-14H,3,6-9H2,1-2H3
InChIKeyMIQVLOTTYPMCMH-UHFFFAOYSA-N
XLogP3.29
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 140932729) is ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is MIQVLOTTYPMCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-3-28-18(27)15-10-26(24-17(15)19(20,21)22)9-12-4-5-16(23-11(12)2)25-7-13-6-14(13)8-25/h4-5,10,13-14H,3,6-9H2,1-2H3.
What are the key properties of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 394.40 g/mol, XLogP of 3.29, 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)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 140932729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).