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

C20H16Cl2N6O — CID 176906564

IUPAC2-(2H-benzotriazol-5-ylmethyl)-4-chloro-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1CC1c2c(Cl)cccc2C(=O)N1Cc1ccc2n[nH]nc2c1
InChIInChI=1S/C20H16Cl2N6O/c1-27-17(14(22)9-23-27)8-18-19-12(3-2-4-13(19)21)20(29)28(18)10-11-5-6-15-16(7-11)25-26-24-15/h2-7,9,18H,8,10H2,1H3,(H,24,25,26)
InChIKeyZRLYLGRCDZFZIW-UHFFFAOYSA-N
MW427.30 g/mol
LogP3.94
Rot. Bonds4

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

2-(2H-benzotriazol-5-ylmethyl)-4-chloro-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3H-isoindol-1-one (PubChem CID 176906564) has the molecular formula C20H16Cl2N6O and a molecular weight of 427.30 g/mol. Its IUPAC name is 2-(2H-benzotriazol-5-ylmethyl)-4-chloro-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2H-benzotriazol-5-ylmethyl)-4-chloro-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3H-isoindol-1-one
PubChem CID176906564
Molecular FormulaC20H16Cl2N6O
Molecular Weight427.30 g/mol
Exact Mass426.08
IUPAC Name2-(2H-benzotriazol-5-ylmethyl)-4-chloro-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1CC1c2c(Cl)cccc2C(=O)N1Cc1ccc2n[nH]nc2c1
InChIInChI=1S/C20H16Cl2N6O/c1-27-17(14(22)9-23-27)8-18-19-12(3-2-4-13(19)21)20(29)28(18)10-11-5-6-15-16(7-11)25-26-24-15/h2-7,9,18H,8,10H2,1H3,(H,24,25,26)
InChIKeyZRLYLGRCDZFZIW-UHFFFAOYSA-N
XLogP3.94
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-methoxy-3H-isoindol-1-one
CID 176906576
2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3H-isoindol-1-one
CID 176907094
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(1-methylbenzotriazol-5-yl)methyl]-3H-isoindol-1-one
CID 176907115
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
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one
CID 176906755
2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3H-isoindol-1-one
CID 176906792
2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 176907155
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
CID 176907217
6-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-one
CID 176907262
(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
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)-4-chloro-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3H-isoindol-1-one?
The IUPAC name of 2-(2H-benzotriazol-5-ylmethyl)-4-chloro-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3H-isoindol-1-one (CID 176906564) is 2-(2H-benzotriazol-5-ylmethyl)-4-chloro-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(2H-benzotriazol-5-ylmethyl)-4-chloro-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-(2H-benzotriazol-5-ylmethyl)-4-chloro-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3H-isoindol-1-one is Cn1ncc(Cl)c1CC1c2c(Cl)cccc2C(=O)N1Cc1ccc2n[nH]nc2c1.
What is the InChIKey of 2-(2H-benzotriazol-5-ylmethyl)-4-chloro-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3H-isoindol-1-one?
The InChIKey is ZRLYLGRCDZFZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N6O/c1-27-17(14(22)9-23-27)8-18-19-12(3-2-4-13(19)21)20(29)28(18)10-11-5-6-15-16(7-11)25-26-24-15/h2-7,9,18H,8,10H2,1H3,(H,24,25,26).
What are the key properties of 2-(2H-benzotriazol-5-ylmethyl)-4-chloro-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3H-isoindol-1-one?
2-(2H-benzotriazol-5-ylmethyl)-4-chloro-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3H-isoindol-1-one has a molecular weight of 427.30 g/mol, XLogP of 3.94, 4 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)-4-chloro-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 176906564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).