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

C29H32ClN3O5 — CID 129094875

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

4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 129094875) has the molecular formula C29H32ClN3O5 and a molecular weight of 538.04 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2S)-2-(hydroxymethyl)azetidine-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-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 129094875
• Molecular Formula: C29H32ClN3O5
• Molecular Weight: 538.04 g/mol
• Exact Mass: 537.20
• IUPAC Name: 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2S)-2-(hydroxymethyl)azetidine-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[C@H]2CO)C3)CC1
• InChI: InChI=1S/C29H32ClN3O5/c30-23-3-1-2-21(16-4-5-16)25(23)28(36)33-24-14-19(27(35)32-13-12-20(32)15-34)10-11-22(24)26(31-33)17-6-8-18(9-7-17)29(37)38/h1-3,6,16,18-20,34H,4-5,7-15H2,(H,37,38)/t18?,19?,20-/m0/s1
• InChIKey: YLPOIHDFYZLHCA-MHJFOBGBSA-N
• XLogP: 4.07
• TPSA: 112.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.04
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2S)-2-(hydroxymethyl)azetidine-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-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 129094875) is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2S)-2-(hydroxymethyl)azetidine-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-[(2S)-2-(hydroxymethyl)azetidine-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-[(2S)-2-(hydroxymethyl)azetidine-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[C@H]2CO)C3)CC1.

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

The InChIKey is YLPOIHDFYZLHCA-MHJFOBGBSA-N. The full InChI is InChI=1S/C29H32ClN3O5/c30-23-3-1-2-21(16-4-5-16)25(23)28(36)33-24-14-19(27(35)32-13-12-20(32)15-34)10-11-22(24)26(31-33)17-6-8-18(9-7-17)29(37)38/h1-3,6,16,18-20,34H,4-5,7-15H2,(H,37,38)/t18?,19?,20-/m0/s1.

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

4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 538.04 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 129094875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).