2-cyclopropyl-3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3H-isoindol-1-one

C20H19N5O — CID 53301675

IUPAC2-cyclopropyl-3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3H-isoindol-1-one
SMILESCc1cccc(C)c1-n1nnnc1C1c2ccccc2C(=O)N1C1CC1
InChIInChI=1S/C20H19N5O/c1-12-6-5-7-13(2)17(12)25-19(21-22-23-25)18-15-8-3-4-9-16(15)20(26)24(18)14-10-11-14/h3-9,14,18H,10-11H2,1-2H3
InChIKeyQVGWXKFVNYEUOE-UHFFFAOYSA-N
MW345.41 g/mol
LogP2.99
Rot. Bonds3

About 2-cyclopropyl-3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3H-isoindol-1-one

2-cyclopropyl-3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3H-isoindol-1-one (PubChem CID 53301675) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 2-cyclopropyl-3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-cyclopropyl-3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3H-isoindol-1-one
PubChem CID53301675
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name2-cyclopropyl-3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3H-isoindol-1-one
SMILESCc1cccc(C)c1-n1nnnc1C1c2ccccc2C(=O)N1C1CC1
InChIInChI=1S/C20H19N5O/c1-12-6-5-7-13(2)17(12)25-19(21-22-23-25)18-15-8-3-4-9-16(15)20(26)24(18)14-10-11-14/h3-9,14,18H,10-11H2,1-2H3
InChIKeyQVGWXKFVNYEUOE-UHFFFAOYSA-N
XLogP2.99
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 53300746
1-Cyclopropyl-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methylpyrrolidin-2-one
CID 53300791
5-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 53300742
3-(1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl)-2-(4-methylbenzyl)isoindolin-1-one
CID 53301634
2-(3-fluorobenzyl)-3-(1-isopropyl-1H-tetrazol-5-yl)isoindolin-1-one
CID 53301647
3-(1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl)-2-(2-fluorophenethyl)isoindolin-1-one
CID 53301669
2-(2-fluorophenethyl)-3-(1-isopropyl-1H-tetrazol-5-yl)isoindolin-1-one
CID 53301686
5-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-1-[(4-fluorophenyl)methyl]-5-methylpyrrolidin-2-one
CID 53300744
5-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one
CID 53300782
1-(Cyclohexylmethyl)-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methylpyrrolidin-2-one
CID 53300787
3-(1-benzyl-1H-tetrazol-5-yl)-2-(2-methylbenzyl)isoindolin-1-one
CID 53301644
2-(4-fluorobenzyl)-3-(1-isopropyl-1H-tetrazol-5-yl)isoindolin-1-one
CID 53301652

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3H-isoindol-1-one?
The IUPAC name of 2-cyclopropyl-3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3H-isoindol-1-one (CID 53301675) is 2-cyclopropyl-3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-cyclopropyl-3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-cyclopropyl-3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3H-isoindol-1-one is Cc1cccc(C)c1-n1nnnc1C1c2ccccc2C(=O)N1C1CC1.
What is the InChIKey of 2-cyclopropyl-3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3H-isoindol-1-one?
The InChIKey is QVGWXKFVNYEUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-12-6-5-7-13(2)17(12)25-19(21-22-23-25)18-15-8-3-4-9-16(15)20(26)24(18)14-10-11-14/h3-9,14,18H,10-11H2,1-2H3.
What are the key properties of 2-cyclopropyl-3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3H-isoindol-1-one?
2-cyclopropyl-3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3H-isoindol-1-one has a molecular weight of 345.41 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3H-isoindol-1-one is sourced from PubChem (CID 53301675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).