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

C21H19ClN6O — CID 176907094

IUPAC2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3H-isoindol-1-one
SMILESCCn1ncc(Cl)c1CC1c2ccccc2C(=O)N1Cc1ccc2n[nH]nc2c1
InChIInChI=1S/C21H19ClN6O/c1-2-28-20(16(22)11-23-28)10-19-14-5-3-4-6-15(14)21(29)27(19)12-13-7-8-17-18(9-13)25-26-24-17/h3-9,11,19H,2,10,12H2,1H3,(H,24,25,26)
InChIKeyZELUCJCFKNAUGB-UHFFFAOYSA-N
MW406.88 g/mol
LogP3.77
Rot. Bonds5

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

2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3H-isoindol-1-one (PubChem CID 176907094) 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-5-yl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3H-isoindol-1-one
PubChem CID176907094
Molecular FormulaC21H19ClN6O
Molecular Weight406.88 g/mol
Exact Mass406.13
IUPAC Name2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3H-isoindol-1-one
SMILESCCn1ncc(Cl)c1CC1c2ccccc2C(=O)N1Cc1ccc2n[nH]nc2c1
InChIInChI=1S/C21H19ClN6O/c1-2-28-20(16(22)11-23-28)10-19-14-5-3-4-6-15(14)21(29)27(19)12-13-7-8-17-18(9-13)25-26-24-17/h3-9,11,19H,2,10,12H2,1H3,(H,24,25,26)
InChIKeyZELUCJCFKNAUGB-UHFFFAOYSA-N
XLogP3.77
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-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

Related Compounds

2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3H-isoindol-1-one
CID 176906792
2-(2H-benzotriazol-5-ylmethyl)-4-chloro-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3H-isoindol-1-one
CID 176906564
2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-5-methoxy-2-methylpyrazol-3-yl)methyl]-3H-isoindol-1-one
CID 176906887
2-(2H-benzotriazol-5-ylmethyl)-3-[(5-chloro-2-methyltriazol-4-yl)methyl]-3H-isoindol-1-one
CID 176906967
2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-methoxy-3H-isoindol-1-one
CID 176906576
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(1-methylbenzotriazol-5-yl)methyl]-3H-isoindol-1-one
CID 176907115
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one
CID 176906755
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
CID 176907217
(3S)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(1-methyltriazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
CID 176907075
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-oxo-5,7-diazaspiro[3.4]octan-2-yl)methyl]-3H-isoindol-1-one
CID 176906877
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]-3H-isoindol-1-one
CID 176907097
2-(2H-benzotriazol-5-ylmethyl)-3H-isoindol-1-one
CID 176907257

Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3H-isoindol-1-one?
The IUPAC name of 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3H-isoindol-1-one (CID 176907094) is 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3H-isoindol-1-one is CCn1ncc(Cl)c1CC1c2ccccc2C(=O)N1Cc1ccc2n[nH]nc2c1.
What is the InChIKey of 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3H-isoindol-1-one?
The InChIKey is ZELUCJCFKNAUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O/c1-2-28-20(16(22)11-23-28)10-19-14-5-3-4-6-15(14)21(29)27(19)12-13-7-8-17-18(9-13)25-26-24-17/h3-9,11,19H,2,10,12H2,1H3,(H,24,25,26).
What are the key properties of 2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3H-isoindol-1-one?
2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-5-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-5-yl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 176907094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).