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

C21H19ClN6O2 — CID 176906887

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

2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-5-methoxy-2-methylpyrazol-3-yl)methyl]-3H-isoindol-1-one (PubChem CID 176906887) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-5-methoxy-2-methylpyrazol-3-yl)methyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-5-methoxy-2-methylpyrazol-3-yl)methyl]-3H-isoindol-1-one
• PubChem CID: 176906887
• Molecular Formula: C21H19ClN6O2
• Molecular Weight: 422.88 g/mol
• Exact Mass: 422.13
• IUPAC Name: 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-5-methoxy-2-methylpyrazol-3-yl)methyl]-3H-isoindol-1-one
• SMILES: COc1nn(C)c(CC2c3ccccc3C(=O)N2Cc2ccc3n[nH]nc3c2)c1Cl
• InChI: InChI=1S/C21H19ClN6O2/c1-27-18(19(22)20(25-27)30-2)10-17-13-5-3-4-6-14(13)21(29)28(17)11-12-7-8-15-16(9-12)24-26-23-15/h3-9,17H,10-11H2,1-2H3,(H,23,24,26)
• InChIKey: MQDUUFJDIGDVJH-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.88
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-5-methoxy-2-methylpyrazol-3-yl)methyl]-3H-isoindol-1-one (CID 176906887) is 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-5-methoxy-2-methylpyrazol-3-yl)methyl]-3H-isoindol-1-one.

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

The canonical SMILES for 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-5-methoxy-2-methylpyrazol-3-yl)methyl]-3H-isoindol-1-one is COc1nn(C)c(CC2c3ccccc3C(=O)N2Cc2ccc3n[nH]nc3c2)c1Cl.

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

The InChIKey is MQDUUFJDIGDVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-27-18(19(22)20(25-27)30-2)10-17-13-5-3-4-6-14(13)21(29)28(17)11-12-7-8-15-16(9-12)24-26-23-15/h3-9,17H,10-11H2,1-2H3,(H,23,24,26).

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

2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-5-methoxy-2-methylpyrazol-3-yl)methyl]-3H-isoindol-1-one has a molecular weight of 422.88 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-5-methoxy-2-methylpyrazol-3-yl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 176906887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).