2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3H-isoindol-1-one

C21H19ClN6O — CID 176906792

About 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3H-isoindol-1-one

2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3H-isoindol-1-one (PubChem CID 176906792) has the molecular formula C21H19ClN6O and a molecular weight of 406.88 g/mol. Its IUPAC name is 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3H-isoindol-1-one
• PubChem CID: 176906792
• Molecular Formula: C21H19ClN6O
• Molecular Weight: 406.88 g/mol
• Exact Mass: 406.13
• IUPAC Name: 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3H-isoindol-1-one
• SMILES: CCn1cc(Cl)c(CC2c3ccccc3C(=O)N2Cc2ccc3n[nH]nc3c2)n1
• InChI: InChI=1S/C21H19ClN6O/c1-2-27-12-16(22)18(25-27)10-20-14-5-3-4-6-15(14)21(29)28(20)11-13-7-8-17-19(9-13)24-26-23-17/h3-9,12,20H,2,10-11H2,1H3,(H,23,24,26)
• InChIKey: QGATUNLASDVBKZ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.88
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3H-isoindol-1-one?

The IUPAC name of 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3H-isoindol-1-one (CID 176906792) is 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3H-isoindol-1-one.

What is the SMILES notation for 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3H-isoindol-1-one?

The canonical SMILES for 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3H-isoindol-1-one is CCn1cc(Cl)c(CC2c3ccccc3C(=O)N2Cc2ccc3n[nH]nc3c2)n1.

What is the InChIKey of 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3H-isoindol-1-one?

The InChIKey is QGATUNLASDVBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O/c1-2-27-12-16(22)18(25-27)10-20-14-5-3-4-6-15(14)21(29)28(20)11-13-7-8-17-19(9-13)24-26-23-17/h3-9,12,20H,2,10-11H2,1H3,(H,23,24,26).

What are the key properties of 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3H-isoindol-1-one?

2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3H-isoindol-1-one has a molecular weight of 406.88 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 176906792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).