ethane;N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine

C20H38N4 — CID 168900366

IUPACethane;N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine
SMILESCC.CCCCCCNC1C=CC(C(CC)CC)Nc2ccnn21
InChIInChI=1S/C18H32N4.C2H6/c1-4-7-8-9-13-19-17-11-10-16(15(5-2)6-3)21-18-12-14-20-22(17)18;1-2/h10-12,14-17,19,21H,4-9,13H2,1-3H3;1-2H3
InChIKeyVWHANVCDTLEQBQ-UHFFFAOYSA-N
MW334.55 g/mol
LogP5.36
Rot. Bonds9

About ethane;N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine

ethane;N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine (PubChem CID 168900366) has the molecular formula C20H38N4 and a molecular weight of 334.55 g/mol. Its IUPAC name is ethane;N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine.

Molecular Properties

Compound Nameethane;N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine
PubChem CID168900366
Molecular FormulaC20H38N4
Molecular Weight334.55 g/mol
Exact Mass334.31
IUPAC Nameethane;N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine
SMILESCC.CCCCCCNC1C=CC(C(CC)CC)Nc2ccnn21
InChIInChI=1S/C18H32N4.C2H6/c1-4-7-8-9-13-19-17-11-10-16(15(5-2)6-3)21-18-12-14-20-22(17)18;1-2/h10-12,14-17,19,21H,4-9,13H2,1-3H3;1-2H3
InChIKeyVWHANVCDTLEQBQ-UHFFFAOYSA-N
XLogP5.36
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.55
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(1,5-Dimethylcyclohex-3-en-1-yl)pyrazol-3-amine
CID 89482853
2-methyl-N-(piperidin-4-ylmethyl)pyrazol-3-amine
CID 103542620
1-[N-[(E)-5,5-dimethylhex-3-en-3-yl]-C-ethenylcarbonimidoyl]-N-propan-2-ylpyrazol-3-amine
CID 129195825
5-(3-aminopropylimino)-N-(1-methylcyclopent-3-en-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-7-amine
CID 136621012
5-piperidin-3-yl-3-prop-1-ynyl-8H-pyrazolo[1,5-a][1,3]diazepin-8-amine
CID 143891168
6-[(E)-but-2-en-2-yl]-5-methyl-N-(2-methylpyrazol-3-yl)-4,5-dihydropyrimidin-2-amine
CID 145343959
7-Methyl-5-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidine
CID 148194691
5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine
CID 163769091
7-methylidene-5-pentan-3-yl-4H-pyrazolo[1,5-a]pyrimidine
CID 163907633
5-butan-2-yl-N-cyclobutyl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine
CID 164067097
2-(2-ethylbut-3-enyl)-N-methylpyrazol-3-amine
CID 167309454
N-hexyl-5-pentan-3-yl-8H-pyrazolo[1,5-a][1,3]diazepin-8-amine
CID 169863258

Frequently Asked Questions

What is the IUPAC name of ethane;N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine?
The IUPAC name of ethane;N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine (CID 168900366) is ethane;N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine.
What is the SMILES notation for ethane;N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine?
The canonical SMILES for ethane;N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine is CC.CCCCCCNC1C=CC(C(CC)CC)Nc2ccnn21.
What is the InChIKey of ethane;N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine?
The InChIKey is VWHANVCDTLEQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4.C2H6/c1-4-7-8-9-13-19-17-11-10-16(15(5-2)6-3)21-18-12-14-20-22(17)18;1-2/h10-12,14-17,19,21H,4-9,13H2,1-3H3;1-2H3.
What are the key properties of ethane;N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine?
ethane;N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine has a molecular weight of 334.55 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine is sourced from PubChem (CID 168900366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).