(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(4-chloro-1-ethylpyrazol-3-yl)methanone

C25H30ClN5O — CID 133067064

About (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(4-chloro-1-ethylpyrazol-3-yl)methanone

(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(4-chloro-1-ethylpyrazol-3-yl)methanone (PubChem CID 133067064) has the molecular formula C25H30ClN5O and a molecular weight of 452.00 g/mol. Its IUPAC name is (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(4-chloro-1-ethylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(4-chloro-1-ethylpyrazol-3-yl)methanone
• PubChem CID: 133067064
• Molecular Formula: C25H30ClN5O
• Molecular Weight: 452.00 g/mol
• Exact Mass: 451.21
• IUPAC Name: (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(4-chloro-1-ethylpyrazol-3-yl)methanone
• SMILES: CCn1cc(Cl)c(C(=O)N2CCN(Cc3ccccc3)CCCNc3ccccc3C2)n1
• InChI: InChI=1S/C25H30ClN5O/c1-2-31-19-22(26)24(28-31)25(32)30-16-15-29(17-20-9-4-3-5-10-20)14-8-13-27-23-12-7-6-11-21(23)18-30/h3-7,9-12,19,27H,2,8,13-18H2,1H3
• InChIKey: VMLFRPSIKKVHTP-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.00
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(4-chloro-1-ethylpyrazol-3-yl)methanone?

The IUPAC name of (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(4-chloro-1-ethylpyrazol-3-yl)methanone (CID 133067064) is (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(4-chloro-1-ethylpyrazol-3-yl)methanone.

What is the SMILES notation for (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(4-chloro-1-ethylpyrazol-3-yl)methanone?

The canonical SMILES for (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(4-chloro-1-ethylpyrazol-3-yl)methanone is CCn1cc(Cl)c(C(=O)N2CCN(Cc3ccccc3)CCCNc3ccccc3C2)n1.

What is the InChIKey of (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(4-chloro-1-ethylpyrazol-3-yl)methanone?

The InChIKey is VMLFRPSIKKVHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O/c1-2-31-19-22(26)24(28-31)25(32)30-16-15-29(17-20-9-4-3-5-10-20)14-8-13-27-23-12-7-6-11-21(23)18-30/h3-7,9-12,19,27H,2,8,13-18H2,1H3.

What are the key properties of (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(4-chloro-1-ethylpyrazol-3-yl)methanone?

(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(4-chloro-1-ethylpyrazol-3-yl)methanone has a molecular weight of 452.00 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(4-chloro-1-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 133067064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).