5-ethylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane]

C11H17N3S — CID 176704004

IUPAC5-ethylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane]
SMILESCCN1Cc2ccnn2CC2(CSC2)C1
InChIInChI=1S/C11H17N3S/c1-2-13-5-10-3-4-12-14(10)7-11(6-13)8-15-9-11/h3-4H,2,5-9H2,1H3
InChIKeyUWPISHSVQBJYPF-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.45
Rot. Bonds1

About 5-ethylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane]

5-ethylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane] (PubChem CID 176704004) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 5-ethylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane].

Molecular Properties

Compound Name5-ethylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane]
PubChem CID176704004
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name5-ethylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane]
SMILESCCN1Cc2ccnn2CC2(CSC2)C1
InChIInChI=1S/C11H17N3S/c1-2-13-5-10-3-4-12-14(10)7-11(6-13)8-15-9-11/h3-4H,2,5-9H2,1H3
InChIKeyUWPISHSVQBJYPF-UHFFFAOYSA-N
XLogP1.45
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane]?
The IUPAC name of 5-ethylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane] (CID 176704004) is 5-ethylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane].
What is the SMILES notation for 5-ethylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane]?
The canonical SMILES for 5-ethylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane] is CCN1Cc2ccnn2CC2(CSC2)C1.
What is the InChIKey of 5-ethylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane]?
The InChIKey is UWPISHSVQBJYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-2-13-5-10-3-4-12-14(10)7-11(6-13)8-15-9-11/h3-4H,2,5-9H2,1H3.
What are the key properties of 5-ethylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane]?
5-ethylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane] has a molecular weight of 223.34 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane] is sourced from PubChem (CID 176704004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).