pyridin-4-yl-(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone

C17H16N4OS — CID 53165166

IUPACpyridin-4-yl-(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
SMILESO=C(c1ccncc1)N1CCCn2nc(-c3cccs3)cc2C1
InChIInChI=1S/C17H16N4OS/c22-17(13-4-6-18-7-5-13)20-8-2-9-21-14(12-20)11-15(19-21)16-3-1-10-23-16/h1,3-7,10-11H,2,8-9,12H2
InChIKeyDQESIWJNNXQIHJ-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.05
Rot. Bonds2

About pyridin-4-yl-(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone

pyridin-4-yl-(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone (PubChem CID 53165166) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is pyridin-4-yl-(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone.

Molecular Properties

Compound Namepyridin-4-yl-(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
PubChem CID53165166
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Namepyridin-4-yl-(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
SMILESO=C(c1ccncc1)N1CCCn2nc(-c3cccs3)cc2C1
InChIInChI=1S/C17H16N4OS/c22-17(13-4-6-18-7-5-13)20-8-2-9-21-14(12-20)11-15(19-21)16-3-1-10-23-16/h1,3-7,10-11H,2,8-9,12H2
InChIKeyDQESIWJNNXQIHJ-UHFFFAOYSA-N
XLogP3.05
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl-(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone?
The IUPAC name of pyridin-4-yl-(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone (CID 53165166) is pyridin-4-yl-(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone.
What is the SMILES notation for pyridin-4-yl-(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone?
The canonical SMILES for pyridin-4-yl-(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone is O=C(c1ccncc1)N1CCCn2nc(-c3cccs3)cc2C1.
What is the InChIKey of pyridin-4-yl-(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone?
The InChIKey is DQESIWJNNXQIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c22-17(13-4-6-18-7-5-13)20-8-2-9-21-14(12-20)11-15(19-21)16-3-1-10-23-16/h1,3-7,10-11H,2,8-9,12H2.
What are the key properties of pyridin-4-yl-(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone?
pyridin-4-yl-(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone has a molecular weight of 324.41 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl-(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone is sourced from PubChem (CID 53165166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).