5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C21H22N4O2S — CID 53165240

IUPAC5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1CCCn2nc(-c3ccncc3)cc2C1
InChIInChI=1S/C21H22N4O2S/c26-28(27,20-6-5-16-3-1-4-18(16)13-20)24-11-2-12-25-19(15-24)14-21(23-25)17-7-9-22-10-8-17/h5-10,13-14H,1-4,11-12,15H2
InChIKeyKOZYSUMINOVOGT-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.03
Rot. Bonds3

About 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 53165240) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID53165240
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1CCCn2nc(-c3ccncc3)cc2C1
InChIInChI=1S/C21H22N4O2S/c26-28(27,20-6-5-16-3-1-4-18(16)13-20)24-11-2-12-25-19(15-24)14-21(23-25)17-7-9-22-10-8-17/h5-10,13-14H,1-4,11-12,15H2
InChIKeyKOZYSUMINOVOGT-UHFFFAOYSA-N
XLogP3.03
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-[4-(5-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
CID 166490711
4-(1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 19355820
2-[2-(1-Methylpyrazol-4-yl)sulfonyl-4-phenyl-3,4-dihydropyrazol-5-yl]pyridine
CID 118937507
US9862711, Example 4
CID 118471117
US9862711, Example 3
CID 118472589
US9862711, Example 2
CID 118472628
5-(2-Chloro-4-fluorophenyl)sulfonyl-2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 53165248
2-(4-Fluorophenyl)-5-(3-pyridylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-A][1,4]diazepine
CID 53186380
3-{[2-(3-Fluorophenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-5-YL]sulfonyl}pyridine
CID 53186382
8-{[2-(Pyridin-4-YL)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-5-YL]sulfonyl}quinoline
CID 53165235
4-[5-(5,6,7,8-Tetrahydronaphthalene-2-sulfonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-2-YL]pyridine
CID 53165237
4-{5-[(1-Ethyl-1H-pyrazol-4-YL)sulfonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-2-YL}pyridine
CID 53165239

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 53165240) is 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is O=S(=O)(c1ccc2c(c1)CCC2)N1CCCn2nc(-c3ccncc3)cc2C1.
What is the InChIKey of 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is KOZYSUMINOVOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-28(27,20-6-5-16-3-1-4-18(16)13-20)24-11-2-12-25-19(15-24)14-21(23-25)17-7-9-22-10-8-17/h5-10,13-14H,1-4,11-12,15H2.
What are the key properties of 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 394.50 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 53165240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).