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

C31H32ClN5O4 — CID 129094869

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

4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-imidazol-1-ylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 129094869) has the molecular formula C31H32ClN5O4 and a molecular weight of 574.08 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-imidazol-1-ylazetidine-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-(3-imidazol-1-ylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 129094869
• Molecular Formula: C31H32ClN5O4
• Molecular Weight: 574.08 g/mol
• Exact Mass: 573.21
• IUPAC Name: 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-imidazol-1-ylazetidine-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)N2CC(n4ccnc4)C2)C3)CC1
• InChI: InChI=1S/C31H32ClN5O4/c32-25-3-1-2-23(18-4-5-18)27(25)30(39)37-26-14-21(29(38)36-15-22(16-36)35-13-12-33-17-35)10-11-24(26)28(34-37)19-6-8-20(9-7-19)31(40)41/h1-3,6,12-13,17-18,20-22H,4-5,7-11,14-16H2,(H,40,41)
• InChIKey: NSAWUFRYKWNRKC-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 110.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.08
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-imidazol-1-ylazetidine-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-(3-imidazol-1-ylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 129094869) is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-imidazol-1-ylazetidine-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-(3-imidazol-1-ylazetidine-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-(3-imidazol-1-ylazetidine-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)N2CC(n4ccnc4)C2)C3)CC1.

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

The InChIKey is NSAWUFRYKWNRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O4/c32-25-3-1-2-23(18-4-5-18)27(25)30(39)37-26-14-21(29(38)36-15-22(16-36)35-13-12-33-17-35)10-11-24(26)28(34-37)19-6-8-20(9-7-19)31(40)41/h1-3,6,12-13,17-18,20-22H,4-5,7-11,14-16H2,(H,40,41).

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

4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-imidazol-1-ylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 574.08 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-imidazol-1-ylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 129094869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).