5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-8-azaspiro[5.5]undecane-8-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid

C29H30FN3O4 — CID 126754460

About 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-8-azaspiro[5.5]undecane-8-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid

5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-8-azaspiro[5.5]undecane-8-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid (PubChem CID 126754460) has the molecular formula C29H30FN3O4 and a molecular weight of 503.57 g/mol. Its IUPAC name is 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-8-azaspiro[5.5]undecane-8-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-8-azaspiro[5.5]undecane-8-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid
• PubChem CID: 126754460
• Molecular Formula: C29H30FN3O4
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.22
• IUPAC Name: 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-8-azaspiro[5.5]undecane-8-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid
• SMILES: O=C(O)c1cnn(-c2cccc(-c3cccc(C(=O)N4CCCC5(CCCOC5)C4)c3F)c2)c1C1CC1
• InChI: InChI=1S/C29H30FN3O4/c30-25-22(7-2-8-23(25)27(34)32-13-3-11-29(17-32)12-4-14-37-18-29)20-5-1-6-21(15-20)33-26(19-9-10-19)24(16-31-33)28(35)36/h1-2,5-8,15-16,19H,3-4,9-14,17-18H2,(H,35,36)
• InChIKey: NTLOXSHDDGUGOL-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-8-azaspiro[5.5]undecane-8-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid?

The IUPAC name of 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-8-azaspiro[5.5]undecane-8-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid (CID 126754460) is 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-8-azaspiro[5.5]undecane-8-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-8-azaspiro[5.5]undecane-8-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-8-azaspiro[5.5]undecane-8-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3cccc(C(=O)N4CCCC5(CCCOC5)C4)c3F)c2)c1C1CC1.

What is the InChIKey of 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-8-azaspiro[5.5]undecane-8-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid?

The InChIKey is NTLOXSHDDGUGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O4/c30-25-22(7-2-8-23(25)27(34)32-13-3-11-29(17-32)12-4-14-37-18-29)20-5-1-6-21(15-20)33-26(19-9-10-19)24(16-31-33)28(35)36/h1-2,5-8,15-16,19H,3-4,9-14,17-18H2,(H,35,36).

What are the key properties of 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-8-azaspiro[5.5]undecane-8-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid?

5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-8-azaspiro[5.5]undecane-8-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 503.57 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-1-[3-[2-fluoro-3-(2-oxa-8-azaspiro[5.5]undecane-8-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 126754460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).