1-cyclopropyl-5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyrazole-3-carboxylic acid

C28H30Cl2N4O5 — CID 138602413

About 1-cyclopropyl-5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyrazole-3-carboxylic acid

1-cyclopropyl-5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyrazole-3-carboxylic acid (PubChem CID 138602413) has the molecular formula C28H30Cl2N4O5 and a molecular weight of 573.48 g/mol. Its IUPAC name is 1-cyclopropyl-5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyrazole-3-carboxylic acid
• PubChem CID: 138602413
• Molecular Formula: C28H30Cl2N4O5
• Molecular Weight: 573.48 g/mol
• Exact Mass: 572.16
• IUPAC Name: 1-cyclopropyl-5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyrazole-3-carboxylic acid
• SMILES: O=C(O)c1cc(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)n(C2CC2)n1
• InChI: InChI=1S/C28H30Cl2N4O5/c29-19-12-31-13-20(30)23(19)24-18(25(39-33-24)16-1-2-16)14-38-28-8-5-27(6-9-28,7-10-28)15-37-22-11-21(26(35)36)32-34(22)17-3-4-17/h11-13,16-17H,1-10,14-15H2,(H,35,36)
• InChIKey: MBGAXGKHADNKCF-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 112.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.48
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyrazole-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyrazole-3-carboxylic acid (CID 138602413) is 1-cyclopropyl-5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyrazole-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyrazole-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyrazole-3-carboxylic acid is O=C(O)c1cc(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)n(C2CC2)n1.

What is the InChIKey of 1-cyclopropyl-5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyrazole-3-carboxylic acid?

The InChIKey is MBGAXGKHADNKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O5/c29-19-12-31-13-20(30)23(19)24-18(25(39-33-24)16-1-2-16)14-38-28-8-5-27(6-9-28,7-10-28)15-37-22-11-21(26(35)36)32-34(22)17-3-4-17/h11-13,16-17H,1-10,14-15H2,(H,35,36).

What are the key properties of 1-cyclopropyl-5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyrazole-3-carboxylic acid?

1-cyclopropyl-5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyrazole-3-carboxylic acid has a molecular weight of 573.48 g/mol, XLogP of 6.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyrazole-3-carboxylic acid is sourced from PubChem (CID 138602413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).