(2-ethoxyphenyl)-[6-propan-2-yl-9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone

C31H41N5O3 — CID 133070891

About (2-ethoxyphenyl)-[6-propan-2-yl-9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone

(2-ethoxyphenyl)-[6-propan-2-yl-9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone (PubChem CID 133070891) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[6-propan-2-yl-9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone.

Molecular Properties

• Compound Name: (2-ethoxyphenyl)-[6-propan-2-yl-9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone
• PubChem CID: 133070891
• Molecular Formula: C31H41N5O3
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.32
• IUPAC Name: (2-ethoxyphenyl)-[6-propan-2-yl-9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone
• SMILES: CCOc1ccccc1C(=O)N1CCCN(C(C)C)CCN(C(=O)c2cc(C(C)C)[nH]n2)Cc2ccccc21
• InChI: InChI=1S/C31H41N5O3/c1-6-39-29-15-10-8-13-25(29)30(37)36-17-11-16-34(23(4)5)18-19-35(21-24-12-7-9-14-28(24)36)31(38)27-20-26(22(2)3)32-33-27/h7-10,12-15,20,22-23H,6,11,16-19,21H2,1-5H3,(H,32,33)
• InChIKey: XVTHEPBGQDVHIK-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 81.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[6-propan-2-yl-9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone?

The IUPAC name of (2-ethoxyphenyl)-[6-propan-2-yl-9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone (CID 133070891) is (2-ethoxyphenyl)-[6-propan-2-yl-9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone.

What is the SMILES notation for (2-ethoxyphenyl)-[6-propan-2-yl-9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone?

The canonical SMILES for (2-ethoxyphenyl)-[6-propan-2-yl-9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone is CCOc1ccccc1C(=O)N1CCCN(C(C)C)CCN(C(=O)c2cc(C(C)C)[nH]n2)Cc2ccccc21.

What is the InChIKey of (2-ethoxyphenyl)-[6-propan-2-yl-9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone?

The InChIKey is XVTHEPBGQDVHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-6-39-29-15-10-8-13-25(29)30(37)36-17-11-16-34(23(4)5)18-19-35(21-24-12-7-9-14-28(24)36)31(38)27-20-26(22(2)3)32-33-27/h7-10,12-15,20,22-23H,6,11,16-19,21H2,1-5H3,(H,32,33).

What are the key properties of (2-ethoxyphenyl)-[6-propan-2-yl-9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone?

(2-ethoxyphenyl)-[6-propan-2-yl-9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone has a molecular weight of 531.70 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethoxyphenyl)-[6-propan-2-yl-9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone is sourced from PubChem (CID 133070891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).