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

C18H20F2N4O2 — CID 156825876

IUPACethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2C(F)F)c1
InChIInChI=1S/C18H20F2N4O2/c1-2-26-18(25)14-6-21-24(10-14)9-11-3-4-15(22-16(11)17(19)20)23-7-12-5-13(12)8-23/h3-4,6,10,12-13,17H,2,5,7-9H2,1H3
InChIKeyCZWDMEIDOPPPFC-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.90
Rot. Bonds6

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

ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate (PubChem CID 156825876) has the molecular formula C18H20F2N4O2 and a molecular weight of 362.38 g/mol. Its IUPAC name is ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
PubChem CID156825876
Molecular FormulaC18H20F2N4O2
Molecular Weight362.38 g/mol
Exact Mass362.16
IUPAC Nameethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2C(F)F)c1
InChIInChI=1S/C18H20F2N4O2/c1-2-26-18(25)14-6-21-24(10-14)9-11-3-4-15(22-16(11)17(19)20)23-7-12-5-13(12)8-23/h3-4,6,10,12-13,17H,2,5,7-9H2,1H3
InChIKeyCZWDMEIDOPPPFC-UHFFFAOYSA-N
XLogP2.90
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-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)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate (CID 156825876) is ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2C(F)F)c1.
What is the InChIKey of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The InChIKey is CZWDMEIDOPPPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O2/c1-2-26-18(25)14-6-21-24(10-14)9-11-3-4-15(22-16(11)17(19)20)23-7-12-5-13(12)8-23/h3-4,6,10,12-13,17H,2,5,7-9H2,1H3.
What are the key properties of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 2.90, 6 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-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 156825876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).