2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-methoxy-3H-isoindol-1-one

C21H19ClN6O2 — CID 176906576

IUPAC2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-methoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)C(=O)N(Cc1ccc3n[nH]nc3c1)C2Cc1c(Cl)cnn1C
InChIInChI=1S/C21H19ClN6O2/c1-27-20(16(22)10-23-27)9-19-14-5-4-13(30-2)8-15(14)21(29)28(19)11-12-3-6-17-18(7-12)25-26-24-17/h3-8,10,19H,9,11H2,1-2H3,(H,24,25,26)
InChIKeyJCAZPXUUNKQPLI-UHFFFAOYSA-N
MW422.88 g/mol
LogP3.29
Rot. Bonds5

About 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-methoxy-3H-isoindol-1-one

2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-methoxy-3H-isoindol-1-one (PubChem CID 176906576) 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-1-methylpyrazol-5-yl)methyl]-6-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-methoxy-3H-isoindol-1-one
PubChem CID176906576
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-methoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)C(=O)N(Cc1ccc3n[nH]nc3c1)C2Cc1c(Cl)cnn1C
InChIInChI=1S/C21H19ClN6O2/c1-27-20(16(22)10-23-27)9-19-14-5-4-13(30-2)8-15(14)21(29)28(19)11-12-3-6-17-18(7-12)25-26-24-17/h3-8,10,19H,9,11H2,1-2H3,(H,24,25,26)
InChIKeyJCAZPXUUNKQPLI-UHFFFAOYSA-N
XLogP3.29
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-methoxy-3H-isoindol-1-one?
The IUPAC name of 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-methoxy-3H-isoindol-1-one (CID 176906576) is 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-methoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-methoxy-3H-isoindol-1-one?
The canonical SMILES for 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-methoxy-3H-isoindol-1-one is COc1ccc2c(c1)C(=O)N(Cc1ccc3n[nH]nc3c1)C2Cc1c(Cl)cnn1C.
What is the InChIKey of 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-methoxy-3H-isoindol-1-one?
The InChIKey is JCAZPXUUNKQPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-27-20(16(22)10-23-27)9-19-14-5-4-13(30-2)8-15(14)21(29)28(19)11-12-3-6-17-18(7-12)25-26-24-17/h3-8,10,19H,9,11H2,1-2H3,(H,24,25,26).
What are the key properties of 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-methoxy-3H-isoindol-1-one?
2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-methoxy-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-1-methylpyrazol-5-yl)methyl]-6-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 176906576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).