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

C30H34Cl2N4O5 — CID 138602566

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

3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-1-(cyclopropylmethyl)-4-methylpyrazole-5-carboxylic acid (PubChem CID 138602566) has the molecular formula C30H34Cl2N4O5 and a molecular weight of 601.53 g/mol. Its IUPAC name is 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-1-(cyclopropylmethyl)-4-methylpyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-1-(cyclopropylmethyl)-4-methylpyrazole-5-carboxylic acid
• PubChem CID: 138602566
• Molecular Formula: C30H34Cl2N4O5
• Molecular Weight: 601.53 g/mol
• Exact Mass: 600.19
• IUPAC Name: 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-1-(cyclopropylmethyl)-4-methylpyrazole-5-carboxylic acid
• SMILES: Cc1c(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)nn(CC2CC2)c1C(=O)O
• InChI: InChI=1S/C30H34Cl2N4O5/c1-17-25(28(37)38)36(14-18-2-3-18)34-27(17)39-16-29-6-9-30(10-7-29,11-8-29)40-15-20-24(35-41-26(20)19-4-5-19)23-21(31)12-33-13-22(23)32/h12-13,18-19H,2-11,14-16H2,1H3,(H,37,38)
• InChIKey: GFAHBVBVQXMMOO-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 112.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.53
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-1-(cyclopropylmethyl)-4-methylpyrazole-5-carboxylic acid (CID 138602566) is 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-1-(cyclopropylmethyl)-4-methylpyrazole-5-carboxylic acid.

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

The canonical SMILES for 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-1-(cyclopropylmethyl)-4-methylpyrazole-5-carboxylic acid is Cc1c(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)nn(CC2CC2)c1C(=O)O.

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

The InChIKey is GFAHBVBVQXMMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O5/c1-17-25(28(37)38)36(14-18-2-3-18)34-27(17)39-16-29-6-9-30(10-7-29,11-8-29)40-15-20-24(35-41-26(20)19-4-5-19)23-21(31)12-33-13-22(23)32/h12-13,18-19H,2-11,14-16H2,1H3,(H,37,38).

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

3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-1-(cyclopropylmethyl)-4-methylpyrazole-5-carboxylic acid has a molecular weight of 601.53 g/mol, XLogP of 7.22, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-1-(cyclopropylmethyl)-4-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 138602566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).