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

C12H21N3S — CID 169145698

IUPACethane;5-methylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane]
SMILESCC.CN1Cc2ccnn2CC2(CSC2)C1
InChIInChI=1S/C10H15N3S.C2H6/c1-12-4-9-2-3-11-13(9)6-10(5-12)7-14-8-10;1-2/h2-3H,4-8H2,1H3;1-2H3
InChIKeyHKFVWUXUXBNVNC-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.09
Rot. Bonds

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

ethane;5-methylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane] (PubChem CID 169145698) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is ethane;5-methylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane].

Molecular Properties

Compound Nameethane;5-methylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane]
PubChem CID169145698
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Nameethane;5-methylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane]
SMILESCC.CN1Cc2ccnn2CC2(CSC2)C1
InChIInChI=1S/C10H15N3S.C2H6/c1-12-4-9-2-3-11-13(9)6-10(5-12)7-14-8-10;1-2/h2-3H,4-8H2,1H3;1-2H3
InChIKeyHKFVWUXUXBNVNC-UHFFFAOYSA-N
XLogP2.09
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;5-methylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane] with MolForge

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Related Compounds

5-methylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-oxetane]
CID 176704306
5-ethylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane]
CID 176704004
5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 123852001
5-ethylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,1'-cyclopentane]
CID 169145368
ethane;5-methylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,4'-oxane]-2-carboxamide
CID 170601788
5-methyl-7-(2-pyrrolidin-1-ylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 133137726
ethane;4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 91002841
5-(1-methylsulfanylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 155464321
N-ethyl-N-[[(7R)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methyl]ethanamine
CID 124813468
5,6-di(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 170772080
2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanamine
CID 121215304
4,6-dihydropyrazolo[1,5-c][1,3]thiazole 5,5-dioxide
CID 175000843

Frequently Asked Questions

What is the IUPAC name of ethane;5-methylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane]?
The IUPAC name of ethane;5-methylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane] (CID 169145698) is ethane;5-methylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane].
What is the SMILES notation for ethane;5-methylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane]?
The canonical SMILES for ethane;5-methylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane] is CC.CN1Cc2ccnn2CC2(CSC2)C1.
What is the InChIKey of ethane;5-methylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane]?
The InChIKey is HKFVWUXUXBNVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3S.C2H6/c1-12-4-9-2-3-11-13(9)6-10(5-12)7-14-8-10;1-2/h2-3H,4-8H2,1H3;1-2H3.
What are the key properties of ethane;5-methylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane]?
ethane;5-methylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane] has a molecular weight of 239.39 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methylspiro[6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-7,3'-thietane] is sourced from PubChem (CID 169145698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).