1-ethyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C13H17N3S — CID 5008359

IUPAC1-ethyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCn1nc(-c2ccsc2)c2c1NCCCC2
InChIInChI=1S/C13H17N3S/c1-2-16-13-11(5-3-4-7-14-13)12(15-16)10-6-8-17-9-10/h6,8-9,14H,2-5,7H2,1H3
InChIKeyRDVNDOAQZPDHGE-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.38
Rot. Bonds2

About 1-ethyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

1-ethyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 5008359) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 1-ethyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-ethyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID5008359
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name1-ethyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCn1nc(-c2ccsc2)c2c1NCCCC2
InChIInChI=1S/C13H17N3S/c1-2-16-13-11(5-3-4-7-14-13)12(15-16)10-6-8-17-9-10/h6,8-9,14H,2-5,7H2,1H3
InChIKeyRDVNDOAQZPDHGE-UHFFFAOYSA-N
XLogP3.38
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-ethyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 5008359) is 1-ethyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-ethyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-ethyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is CCn1nc(-c2ccsc2)c2c1NCCCC2.
What is the InChIKey of 1-ethyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is RDVNDOAQZPDHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-16-13-11(5-3-4-7-14-13)12(15-16)10-6-8-17-9-10/h6,8-9,14H,2-5,7H2,1H3.
What are the key properties of 1-ethyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-ethyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 247.37 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 5008359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).