ethane;5,7,9-trimethyl-1,4,6,7,8,9-hexahydropyrazolo[4,5-c]azocine

C13H25N3 — CID 145356794

IUPACethane;5,7,9-trimethyl-1,4,6,7,8,9-hexahydropyrazolo[4,5-c]azocine
SMILESCC.CC1CC(C)c2[nH]ncc2CN(C)C1
InChIInChI=1S/C11H19N3.C2H6/c1-8-4-9(2)11-10(5-12-13-11)7-14(3)6-8;1-2/h5,8-9H,4,6-7H2,1-3H3,(H,12,13);1-2H3
InChIKeyBXRMOEFYAMMZSQ-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.01
Rot. Bonds

About ethane;5,7,9-trimethyl-1,4,6,7,8,9-hexahydropyrazolo[4,5-c]azocine

ethane;5,7,9-trimethyl-1,4,6,7,8,9-hexahydropyrazolo[4,5-c]azocine (PubChem CID 145356794) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is ethane;5,7,9-trimethyl-1,4,6,7,8,9-hexahydropyrazolo[4,5-c]azocine.

Molecular Properties

Compound Nameethane;5,7,9-trimethyl-1,4,6,7,8,9-hexahydropyrazolo[4,5-c]azocine
PubChem CID145356794
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Nameethane;5,7,9-trimethyl-1,4,6,7,8,9-hexahydropyrazolo[4,5-c]azocine
SMILESCC.CC1CC(C)c2[nH]ncc2CN(C)C1
InChIInChI=1S/C11H19N3.C2H6/c1-8-4-9(2)11-10(5-12-13-11)7-14(3)6-8;1-2/h5,8-9H,4,6-7H2,1-3H3,(H,12,13);1-2H3
InChIKeyBXRMOEFYAMMZSQ-UHFFFAOYSA-N
XLogP3.01
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(7S)-7-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine
CID 125451348
5-(4-chlorophenyl)sulfonyl-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 167782497
ethane;5,7,7-trimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine
CID 143808003
6-methyl-5,7-dihydropyrrolo[3,4-d]pyridazine
CID 129098866
N,N-dimethyl-5-[(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methyl]furan-2-sulfonamide
CID 136563223
(4S,7S)-7-methyl-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1H-indazole
CID 101431968
[4-(4-chlorophenoxy)-3-fluorophenyl]-(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 167848357
1-(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 167970686
(5R)-6-tert-butyl-5-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine
CID 171582036
4-(1H-indazol-6-yl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 68994309
6-ethyl-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
CID 134714770
3,5-dimethyl-1-(1H-pyrazol-4-yl)piperidine
CID 131154051

Frequently Asked Questions

What is the IUPAC name of ethane;5,7,9-trimethyl-1,4,6,7,8,9-hexahydropyrazolo[4,5-c]azocine?
The IUPAC name of ethane;5,7,9-trimethyl-1,4,6,7,8,9-hexahydropyrazolo[4,5-c]azocine (CID 145356794) is ethane;5,7,9-trimethyl-1,4,6,7,8,9-hexahydropyrazolo[4,5-c]azocine.
What is the SMILES notation for ethane;5,7,9-trimethyl-1,4,6,7,8,9-hexahydropyrazolo[4,5-c]azocine?
The canonical SMILES for ethane;5,7,9-trimethyl-1,4,6,7,8,9-hexahydropyrazolo[4,5-c]azocine is CC.CC1CC(C)c2[nH]ncc2CN(C)C1.
What is the InChIKey of ethane;5,7,9-trimethyl-1,4,6,7,8,9-hexahydropyrazolo[4,5-c]azocine?
The InChIKey is BXRMOEFYAMMZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3.C2H6/c1-8-4-9(2)11-10(5-12-13-11)7-14(3)6-8;1-2/h5,8-9H,4,6-7H2,1-3H3,(H,12,13);1-2H3.
What are the key properties of ethane;5,7,9-trimethyl-1,4,6,7,8,9-hexahydropyrazolo[4,5-c]azocine?
ethane;5,7,9-trimethyl-1,4,6,7,8,9-hexahydropyrazolo[4,5-c]azocine has a molecular weight of 223.36 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5,7,9-trimethyl-1,4,6,7,8,9-hexahydropyrazolo[4,5-c]azocine is sourced from PubChem (CID 145356794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).