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

C21H19ClN6O — CID 176907115

IUPAC3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(1-methylbenzotriazol-5-yl)methyl]-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1CC1c2ccccc2C(=O)N1Cc1ccc2c(c1)nnn2C
InChIInChI=1S/C21H19ClN6O/c1-26-20(16(22)11-23-26)10-19-14-5-3-4-6-15(14)21(29)28(19)12-13-7-8-18-17(9-13)24-25-27(18)2/h3-9,11,19H,10,12H2,1-2H3
InChIKeyXXLZVUHLZCRNPR-UHFFFAOYSA-N
MW406.88 g/mol
LogP3.30
Rot. Bonds4

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

3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(1-methylbenzotriazol-5-yl)methyl]-3H-isoindol-1-one (PubChem CID 176907115) has the molecular formula C21H19ClN6O and a molecular weight of 406.88 g/mol. Its IUPAC name is 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(1-methylbenzotriazol-5-yl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(1-methylbenzotriazol-5-yl)methyl]-3H-isoindol-1-one
PubChem CID176907115
Molecular FormulaC21H19ClN6O
Molecular Weight406.88 g/mol
Exact Mass406.13
IUPAC Name3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(1-methylbenzotriazol-5-yl)methyl]-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1CC1c2ccccc2C(=O)N1Cc1ccc2c(c1)nnn2C
InChIInChI=1S/C21H19ClN6O/c1-26-20(16(22)11-23-26)10-19-14-5-3-4-6-15(14)21(29)28(19)12-13-7-8-18-17(9-13)24-25-27(18)2/h3-9,11,19H,10,12H2,1-2H3
InChIKeyXXLZVUHLZCRNPR-UHFFFAOYSA-N
XLogP3.30
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(1-methylbenzotriazol-5-yl)methyl]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(1-methylbenzotriazol-5-yl)methyl]-3H-isoindol-1-one?
The IUPAC name of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(1-methylbenzotriazol-5-yl)methyl]-3H-isoindol-1-one (CID 176907115) is 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(1-methylbenzotriazol-5-yl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(1-methylbenzotriazol-5-yl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(1-methylbenzotriazol-5-yl)methyl]-3H-isoindol-1-one is Cn1ncc(Cl)c1CC1c2ccccc2C(=O)N1Cc1ccc2c(c1)nnn2C.
What is the InChIKey of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(1-methylbenzotriazol-5-yl)methyl]-3H-isoindol-1-one?
The InChIKey is XXLZVUHLZCRNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O/c1-26-20(16(22)11-23-26)10-19-14-5-3-4-6-15(14)21(29)28(19)12-13-7-8-18-17(9-13)24-25-27(18)2/h3-9,11,19H,10,12H2,1-2H3.
What are the key properties of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(1-methylbenzotriazol-5-yl)methyl]-3H-isoindol-1-one?
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(1-methylbenzotriazol-5-yl)methyl]-3H-isoindol-1-one has a molecular weight of 406.88 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(1-methylbenzotriazol-5-yl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 176907115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).