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

C22H24N4O2S — CID 53165246

IUPAC2-pyridin-3-yl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESO=S(=O)(c1ccc2c(c1)CCCC2)N1CCCn2nc(-c3cccnc3)cc2C1
InChIInChI=1S/C22H24N4O2S/c27-29(28,21-9-8-17-5-1-2-6-18(17)13-21)25-11-4-12-26-20(16-25)14-22(24-26)19-7-3-10-23-15-19/h3,7-10,13-15H,1-2,4-6,11-12,16H2
InChIKeyNQVMSUYPBPAQPZ-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.42
Rot. Bonds3

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

2-pyridin-3-yl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 53165246) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-pyridin-3-yl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-pyridin-3-yl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID53165246
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name2-pyridin-3-yl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESO=S(=O)(c1ccc2c(c1)CCCC2)N1CCCn2nc(-c3cccnc3)cc2C1
InChIInChI=1S/C22H24N4O2S/c27-29(28,21-9-8-17-5-1-2-6-18(17)13-21)25-11-4-12-26-20(16-25)14-22(24-26)19-7-3-10-23-15-19/h3,7-10,13-15H,1-2,4-6,11-12,16H2
InChIKeyNQVMSUYPBPAQPZ-UHFFFAOYSA-N
XLogP3.42
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-pyridin-3-yl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 53165246) is 2-pyridin-3-yl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-pyridin-3-yl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-pyridin-3-yl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is O=S(=O)(c1ccc2c(c1)CCCC2)N1CCCn2nc(-c3cccnc3)cc2C1.
What is the InChIKey of 2-pyridin-3-yl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is NQVMSUYPBPAQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c27-29(28,21-9-8-17-5-1-2-6-18(17)13-21)25-11-4-12-26-20(16-25)14-22(24-26)19-7-3-10-23-15-19/h3,7-10,13-15H,1-2,4-6,11-12,16H2.
What are the key properties of 2-pyridin-3-yl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
2-pyridin-3-yl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 408.53 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 53165246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).