1-[2-[5-(1,3-dimethylpyrazol-4-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

C18H17N7O — CID 165009574

IUPAC1-[2-[5-(1,3-dimethylpyrazol-4-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1nn(C)cc1-c1ccc2c(c1)CN(C(=O)Cn1cnc(C#N)n1)C2
InChIInChI=1S/C18H17N7O/c1-12-16(9-23(2)21-12)13-3-4-14-7-24(8-15(14)5-13)18(26)10-25-11-20-17(6-19)22-25/h3-5,9,11H,7-8,10H2,1-2H3
InChIKeyJMLDBHMMIPYXAQ-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.40
Rot. Bonds3

About 1-[2-[5-(1,3-dimethylpyrazol-4-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

1-[2-[5-(1,3-dimethylpyrazol-4-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 165009574) has the molecular formula C18H17N7O and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-[2-[5-(1,3-dimethylpyrazol-4-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[5-(1,3-dimethylpyrazol-4-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID165009574
Molecular FormulaC18H17N7O
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name1-[2-[5-(1,3-dimethylpyrazol-4-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1nn(C)cc1-c1ccc2c(c1)CN(C(=O)Cn1cnc(C#N)n1)C2
InChIInChI=1S/C18H17N7O/c1-12-16(9-23(2)21-12)13-3-4-14-7-24(8-15(14)5-13)18(26)10-25-11-20-17(6-19)22-25/h3-5,9,11H,7-8,10H2,1-2H3
InChIKeyJMLDBHMMIPYXAQ-UHFFFAOYSA-N
XLogP1.40
TPSA92.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279495
1-[2-[5-(3,5-difluorophenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279508
1-[2-[5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279599
1-[2-[5-(4-chloro-2-fluoro-3-pyridinyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279483
1-[2-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 136536594
1-[5-(2-fluorophenyl)-1,3-dihydroisoindol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 162512057
2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 47003260
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 17468588
1-[2-[(1S,7R)-2-methyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 128653926
1-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 60710329
ethyl 2-bromoacetate;ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate
CID 161036699
6-(1,3-dimethylpyrazol-4-yl)-2,3-dihydro-1H-indole
CID 116698588

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(1,3-dimethylpyrazol-4-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-[5-(1,3-dimethylpyrazol-4-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 165009574) is 1-[2-[5-(1,3-dimethylpyrazol-4-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-[5-(1,3-dimethylpyrazol-4-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-[5-(1,3-dimethylpyrazol-4-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is Cc1nn(C)cc1-c1ccc2c(c1)CN(C(=O)Cn1cnc(C#N)n1)C2.
What is the InChIKey of 1-[2-[5-(1,3-dimethylpyrazol-4-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is JMLDBHMMIPYXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O/c1-12-16(9-23(2)21-12)13-3-4-14-7-24(8-15(14)5-13)18(26)10-25-11-20-17(6-19)22-25/h3-5,9,11H,7-8,10H2,1-2H3.
What are the key properties of 1-[2-[5-(1,3-dimethylpyrazol-4-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-[5-(1,3-dimethylpyrazol-4-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 347.38 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(1,3-dimethylpyrazol-4-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 165009574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).