(4E)-3-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]azocin-8-amine

C9H12N4 — CID 123219478

IUPAC(4E)-3-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]azocin-8-amine
SMILESCc1[nH]nc2c1/C=C\CC/C(N)=N\2
InChIInChI=1S/C9H12N4/c1-6-7-4-2-3-5-8(10)11-9(7)13-12-6/h2,4H,3,5H2,1H3,(H3,10,11,12,13)/b4-2-
InChIKeyMGTWHEQULWZWLY-RQOWECAXSA-N
MW176.22 g/mol
LogP1.51
Rot. Bonds

About (4E)-3-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]azocin-8-amine

(4E)-3-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]azocin-8-amine (PubChem CID 123219478) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is (4E)-3-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]azocin-8-amine.

Molecular Properties

Compound Name(4E)-3-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]azocin-8-amine
PubChem CID123219478
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name(4E)-3-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]azocin-8-amine
SMILESCc1[nH]nc2c1/C=C\CC/C(N)=N\2
InChIInChI=1S/C9H12N4/c1-6-7-4-2-3-5-8(10)11-9(7)13-12-6/h2,4H,3,5H2,1H3,(H3,10,11,12,13)/b4-2-
InChIKeyMGTWHEQULWZWLY-RQOWECAXSA-N
XLogP1.51
TPSA67.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;4-ethenyl-5-[(1Z,4Z,6E)-4-ethenyl-8,8,8-trifluoro-7-methylocta-1,4,6-trienyl]-1H-pyrazol-3-amine
CID 143156308
4-ethenyl-5-[(1Z,4Z,6E)-4-ethenyl-8,8,8-trifluoro-7-methylocta-1,4,6-trienyl]-1H-pyrazol-3-amine
CID 143156309
4-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]-1H-pyrazol-3-amine
CID 89088651
4-[(Z)-(1-amino-5-imino-3-methylpyrazol-4-ylidene)methyl]-3-methylpyrazole-1,5-diamine
CID 89832434
CID 90117477
CID 90117477
5-ethyl-4-[(2E,4E)-hexa-2,4-dien-3-yl]-1H-pyrazol-3-amine
CID 118614865
3-cyclopropyl-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123489750
3-N'-propan-2-yl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide
CID 123660200
3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide
CID 123762554
3-N,3-N-dimethyl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide
CID 123785832
3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pentanimidamide
CID 123862935
1-N'-[2-(dimethylamino)ethyl]-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide
CID 123953042

Frequently Asked Questions

What is the IUPAC name of (4E)-3-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]azocin-8-amine?
The IUPAC name of (4E)-3-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]azocin-8-amine (CID 123219478) is (4E)-3-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]azocin-8-amine.
What is the SMILES notation for (4E)-3-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]azocin-8-amine?
The canonical SMILES for (4E)-3-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]azocin-8-amine is Cc1[nH]nc2c1/C=C\CC/C(N)=N\2.
What is the InChIKey of (4E)-3-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]azocin-8-amine?
The InChIKey is MGTWHEQULWZWLY-RQOWECAXSA-N. The full InChI is InChI=1S/C9H12N4/c1-6-7-4-2-3-5-8(10)11-9(7)13-12-6/h2,4H,3,5H2,1H3,(H3,10,11,12,13)/b4-2-.
What are the key properties of (4E)-3-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]azocin-8-amine?
(4E)-3-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]azocin-8-amine has a molecular weight of 176.22 g/mol, XLogP of 1.51, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]azocin-8-amine is sourced from PubChem (CID 123219478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).