5-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

C20H23N5O — CID 50959722

IUPAC5-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
SMILESCCN1Cc2ccccc2CC1C(=O)N1CCCn2nc(C#N)cc2C1
InChIInChI=1S/C20H23N5O/c1-2-23-13-16-7-4-3-6-15(16)10-19(23)20(26)24-8-5-9-25-18(14-24)11-17(12-21)22-25/h3-4,6-7,11,19H,2,5,8-10,13-14H2,1H3
InChIKeyRDXOWXCGFJLBJP-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.93
Rot. Bonds2

About 5-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

5-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile (PubChem CID 50959722) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 5-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile.

Molecular Properties

Compound Name5-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
PubChem CID50959722
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name5-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
SMILESCCN1Cc2ccccc2CC1C(=O)N1CCCn2nc(C#N)cc2C1
InChIInChI=1S/C20H23N5O/c1-2-23-13-16-7-4-3-6-15(16)10-19(23)20(26)24-8-5-9-25-18(14-24)11-17(12-21)22-25/h3-4,6-7,11,19H,2,5,8-10,13-14H2,1H3
InChIKeyRDXOWXCGFJLBJP-UHFFFAOYSA-N
XLogP1.93
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 124842290
[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 95552384
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
N-ethyl-N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 51952777
methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50953211
1-[[1-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 96571869
N-(2-cyanoethyl)-N-methyl-2-[(3R)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 51952764
5-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
CID 157012422
5-(3,5-dimethyl-1H-indole-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
CID 50948618
2-cyano-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 121494764
[2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 4264806
[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 119929953

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
The IUPAC name of 5-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile (CID 50959722) is 5-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile.
What is the SMILES notation for 5-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
The canonical SMILES for 5-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile is CCN1Cc2ccccc2CC1C(=O)N1CCCn2nc(C#N)cc2C1.
What is the InChIKey of 5-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
The InChIKey is RDXOWXCGFJLBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-2-23-13-16-7-4-3-6-15(16)10-19(23)20(26)24-8-5-9-25-18(14-24)11-17(12-21)22-25/h3-4,6-7,11,19H,2,5,8-10,13-14H2,1H3.
What are the key properties of 5-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
5-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile has a molecular weight of 349.44 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile is sourced from PubChem (CID 50959722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).