1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid

C25H24ClN3O5 — CID 175896749

About 1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid

1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 175896749) has the molecular formula C25H24ClN3O5 and a molecular weight of 481.94 g/mol. Its IUPAC name is 1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
• PubChem CID: 175896749
• Molecular Formula: C25H24ClN3O5
• Molecular Weight: 481.94 g/mol
• Exact Mass: 481.14
• IUPAC Name: 1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
• SMILES: O=C(O)c1ccn(C(=O)N2CC3CC(OCc4cccc(Oc5ccc(Cl)cc5)c4)CC3C2)n1
• InChI: InChI=1S/C25H24ClN3O5/c26-19-4-6-20(7-5-19)34-21-3-1-2-16(10-21)15-33-22-11-17-13-28(14-18(17)12-22)25(32)29-9-8-23(27-29)24(30)31/h1-10,17-18,22H,11-15H2,(H,30,31)
• InChIKey: XFRNDYGOLHYOHM-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.94
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid?

The IUPAC name of 1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid (CID 175896749) is 1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(C(=O)N2CC3CC(OCc4cccc(Oc5ccc(Cl)cc5)c4)CC3C2)n1.

What is the InChIKey of 1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid?

The InChIKey is XFRNDYGOLHYOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O5/c26-19-4-6-20(7-5-19)34-21-3-1-2-16(10-21)15-33-22-11-17-13-28(14-18(17)12-22)25(32)29-9-8-23(27-29)24(30)31/h1-10,17-18,22H,11-15H2,(H,30,31).

What are the key properties of 1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid?

1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 481.94 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 175896749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).