1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylate

C34H38Cl2N8O4 — CID 157393346

About 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylate

1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylate (PubChem CID 157393346) has the molecular formula C34H38Cl2N8O4 and a molecular weight of 693.64 g/mol. Its IUPAC name is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylate
• PubChem CID: 157393346
• Molecular Formula: C34H38Cl2N8O4
• Molecular Weight: 693.64 g/mol
• Exact Mass: 692.24
• IUPAC Name: 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C)nc1Cl.Cc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)c(Cl)n1
• InChI: InChI=1S/C18H21ClN4O2.C16H17ClN4O2/c1-3-25-18(24)15-10-23(21-17(15)19)9-12-4-5-16(20-11(12)2)22-7-13-6-14(13)8-22;1-9-10(7-21-8-13(16(22)23)15(17)19-21)2-3-14(18-9)20-5-11-4-12(11)6-20/h4-5,10,13-14H,3,6-9H2,1-2H3;2-3,8,11-12H,4-7H2,1H3,(H,22,23)
• InChIKey: BMGUIUHPOSXVIM-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 131.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.64
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylate?

The IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylate (CID 157393346) is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylate.

What is the SMILES notation for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylate?

The canonical SMILES for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C)nc1Cl.Cc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)c(Cl)n1.

What is the InChIKey of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylate?

The InChIKey is BMGUIUHPOSXVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2.C16H17ClN4O2/c1-3-25-18(24)15-10-23(21-17(15)19)9-12-4-5-16(20-11(12)2)22-7-13-6-14(13)8-22;1-9-10(7-21-8-13(16(22)23)15(17)19-21)2-3-14(18-9)20-5-11-4-12(11)6-20/h4-5,10,13-14H,3,6-9H2,1-2H3;2-3,8,11-12H,4-7H2,1H3,(H,22,23).

What are the key properties of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylate?

1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylate has a molecular weight of 693.64 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-chloropyrazole-4-carboxylate is sourced from PubChem (CID 157393346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).