2-pyridin-4-yl-5-quinolin-8-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C21H19N5O2S — CID 53165235

IUPAC2-pyridin-4-yl-5-quinolin-8-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESO=S(=O)(c1cccc2cccnc12)N1CCCn2nc(-c3ccncc3)cc2C1
InChIInChI=1S/C21H19N5O2S/c27-29(28,20-6-1-4-17-5-2-9-23-21(17)20)25-12-3-13-26-18(15-25)14-19(24-26)16-7-10-22-11-8-16/h1-2,4-11,14H,3,12-13,15H2
InChIKeyNZKLUGJSGYWDCA-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.09
Rot. Bonds3

About 2-pyridin-4-yl-5-quinolin-8-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

2-pyridin-4-yl-5-quinolin-8-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 53165235) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-pyridin-4-yl-5-quinolin-8-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-pyridin-4-yl-5-quinolin-8-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID53165235
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name2-pyridin-4-yl-5-quinolin-8-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESO=S(=O)(c1cccc2cccnc12)N1CCCn2nc(-c3ccncc3)cc2C1
InChIInChI=1S/C21H19N5O2S/c27-29(28,20-6-1-4-17-5-2-9-23-21(17)20)25-12-3-13-26-18(15-25)14-19(24-26)16-7-10-22-11-8-16/h1-2,4-11,14H,3,12-13,15H2
InChIKeyNZKLUGJSGYWDCA-UHFFFAOYSA-N
XLogP3.09
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-5-quinolin-8-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-pyridin-4-yl-5-quinolin-8-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 53165235) is 2-pyridin-4-yl-5-quinolin-8-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-pyridin-4-yl-5-quinolin-8-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-pyridin-4-yl-5-quinolin-8-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is O=S(=O)(c1cccc2cccnc12)N1CCCn2nc(-c3ccncc3)cc2C1.
What is the InChIKey of 2-pyridin-4-yl-5-quinolin-8-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is NZKLUGJSGYWDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c27-29(28,20-6-1-4-17-5-2-9-23-21(17)20)25-12-3-13-26-18(15-25)14-19(24-26)16-7-10-22-11-8-16/h1-2,4-11,14H,3,12-13,15H2.
What are the key properties of 2-pyridin-4-yl-5-quinolin-8-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
2-pyridin-4-yl-5-quinolin-8-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 405.48 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-5-quinolin-8-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 53165235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).