4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid

C29H32ClN3O4 — CID 138625309

About 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid

4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 138625309) has the molecular formula C29H32ClN3O4 and a molecular weight of 522.05 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 138625309
• Molecular Formula: C29H32ClN3O4
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.21
• IUPAC Name: 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
• SMILES: O=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(C(=O)N2CCCC2)C3)CC1
• InChI: InChI=1S/C29H32ClN3O4/c30-23-5-3-4-21(17-6-7-17)25(23)28(35)33-24-16-20(27(34)32-14-1-2-15-32)12-13-22(24)26(31-33)18-8-10-19(11-9-18)29(36)37/h3-5,8,17,19-20H,1-2,6-7,9-16H2,(H,36,37)
• InChIKey: ORYJCYDHTZDKMB-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 92.50 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	522.05
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 138625309) is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(C(=O)N2CCCC2)C3)CC1.

What is the InChIKey of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is ORYJCYDHTZDKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O4/c30-23-5-3-4-21(17-6-7-17)25(23)28(35)33-24-16-20(27(34)32-14-1-2-15-32)12-13-22(24)26(31-33)18-8-10-19(11-9-18)29(36)37/h3-5,8,17,19-20H,1-2,6-7,9-16H2,(H,36,37).

What are the key properties of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?

4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 522.05 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 138625309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).