4,5-dihydro-1H-pyrazolo[5,4-b][1,5]benzothiazepine

C10H9N3S — CID 82396836

IUPAC4,5-dihydro-1H-pyrazolo[5,4-b][1,5]benzothiazepine
SMILESc1ccc2c(c1)NCc1cn[nH]c1S2
InChIInChI=1S/C10H9N3S/c1-2-4-9-8(3-1)11-5-7-6-12-13-10(7)14-9/h1-4,6,11H,5H2,(H,12,13)
InChIKeyJCPDHDNUIJVTIH-UHFFFAOYSA-N
MW203.27 g/mol
LogP2.49
Rot. Bonds

About 4,5-dihydro-1H-pyrazolo[5,4-b][1,5]benzothiazepine

4,5-dihydro-1H-pyrazolo[5,4-b][1,5]benzothiazepine (PubChem CID 82396836) has the molecular formula C10H9N3S and a molecular weight of 203.27 g/mol. Its IUPAC name is 4,5-dihydro-1H-pyrazolo[5,4-b][1,5]benzothiazepine.

Molecular Properties

Compound Name4,5-dihydro-1H-pyrazolo[5,4-b][1,5]benzothiazepine
PubChem CID82396836
Molecular FormulaC10H9N3S
Molecular Weight203.27 g/mol
Exact Mass203.05
IUPAC Name4,5-dihydro-1H-pyrazolo[5,4-b][1,5]benzothiazepine
SMILESc1ccc2c(c1)NCc1cn[nH]c1S2
InChIInChI=1S/C10H9N3S/c1-2-4-9-8(3-1)11-5-7-6-12-13-10(7)14-9/h1-4,6,11H,5H2,(H,12,13)
InChIKeyJCPDHDNUIJVTIH-UHFFFAOYSA-N
XLogP2.49
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1H-pyrazolo[5,4-b][1,5]benzothiazepine?
The IUPAC name of 4,5-dihydro-1H-pyrazolo[5,4-b][1,5]benzothiazepine (CID 82396836) is 4,5-dihydro-1H-pyrazolo[5,4-b][1,5]benzothiazepine.
What is the SMILES notation for 4,5-dihydro-1H-pyrazolo[5,4-b][1,5]benzothiazepine?
The canonical SMILES for 4,5-dihydro-1H-pyrazolo[5,4-b][1,5]benzothiazepine is c1ccc2c(c1)NCc1cn[nH]c1S2.
What is the InChIKey of 4,5-dihydro-1H-pyrazolo[5,4-b][1,5]benzothiazepine?
The InChIKey is JCPDHDNUIJVTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3S/c1-2-4-9-8(3-1)11-5-7-6-12-13-10(7)14-9/h1-4,6,11H,5H2,(H,12,13).
What are the key properties of 4,5-dihydro-1H-pyrazolo[5,4-b][1,5]benzothiazepine?
4,5-dihydro-1H-pyrazolo[5,4-b][1,5]benzothiazepine has a molecular weight of 203.27 g/mol, XLogP of 2.49, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1H-pyrazolo[5,4-b][1,5]benzothiazepine is sourced from PubChem (CID 82396836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).