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

C18H32N4 — CID 168900367

IUPACN-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine
SMILESCCCCCCNC1C=CC(C(CC)CC)Nc2ccnn21
InChIInChI=1S/C18H32N4/c1-4-7-8-9-13-19-17-11-10-16(15(5-2)6-3)21-18-12-14-20-22(17)18/h10-12,14-17,19,21H,4-9,13H2,1-3H3
InChIKeyGOOVHRZOQQHMMA-UHFFFAOYSA-N
MW304.48 g/mol
LogP4.34
Rot. Bonds9

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

N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine (PubChem CID 168900367) has the molecular formula C18H32N4 and a molecular weight of 304.48 g/mol. Its IUPAC name is N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine.

Molecular Properties

Compound NameN-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine
PubChem CID168900367
Molecular FormulaC18H32N4
Molecular Weight304.48 g/mol
Exact Mass304.26
IUPAC NameN-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine
SMILESCCCCCCNC1C=CC(C(CC)CC)Nc2ccnn21
InChIInChI=1S/C18H32N4/c1-4-7-8-9-13-19-17-11-10-16(15(5-2)6-3)21-18-12-14-20-22(17)18/h10-12,14-17,19,21H,4-9,13H2,1-3H3
InChIKeyGOOVHRZOQQHMMA-UHFFFAOYSA-N
XLogP4.34
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 54.34
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
ethane;N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine
CID 168900366

Frequently Asked Questions

What is the IUPAC name of N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine?
The IUPAC name of N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine (CID 168900367) is 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 N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine?
The canonical SMILES for N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine is CCCCCCNC1C=CC(C(CC)CC)Nc2ccnn21.
What is the InChIKey of N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine?
The InChIKey is GOOVHRZOQQHMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4/c1-4-7-8-9-13-19-17-11-10-16(15(5-2)6-3)21-18-12-14-20-22(17)18/h10-12,14-17,19,21H,4-9,13H2,1-3H3.
What are the key properties of N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine?
N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine has a molecular weight of 304.48 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine is sourced from PubChem (CID 168900367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).