3-bromo-6-[(E)-pent-2-en-2-yl]-N-pentyl-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine

C17H27BrN4 — CID 143440819

IUPAC3-bromo-6-[(E)-pent-2-en-2-yl]-N-pentyl-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine
SMILESCC/C=C(\C)C1C=C(NCCCCC)n2ncc(Br)c2NC1
InChIInChI=1S/C17H27BrN4/c1-4-6-7-9-19-16-10-14(13(3)8-5-2)11-20-17-15(18)12-21-22(16)17/h8,10,12,14,19-20H,4-7,9,11H2,1-3H3/b13-8+
InChIKeyXCJRLONCADUWLD-MDWZMJQESA-N
MW367.34 g/mol
LogP4.62
Rot. Bonds7

About 3-bromo-6-[(E)-pent-2-en-2-yl]-N-pentyl-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine

3-bromo-6-[(E)-pent-2-en-2-yl]-N-pentyl-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine (PubChem CID 143440819) has the molecular formula C17H27BrN4 and a molecular weight of 367.34 g/mol. Its IUPAC name is 3-bromo-6-[(E)-pent-2-en-2-yl]-N-pentyl-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine.

Molecular Properties

Compound Name3-bromo-6-[(E)-pent-2-en-2-yl]-N-pentyl-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine
PubChem CID143440819
Molecular FormulaC17H27BrN4
Molecular Weight367.34 g/mol
Exact Mass366.14
IUPAC Name3-bromo-6-[(E)-pent-2-en-2-yl]-N-pentyl-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine
SMILESCC/C=C(\C)C1C=C(NCCCCC)n2ncc(Br)c2NC1
InChIInChI=1S/C17H27BrN4/c1-4-6-7-9-19-16-10-14(13(3)8-5-2)11-20-17-15(18)12-21-22(16)17/h8,10,12,14,19-20H,4-7,9,11H2,1-3H3/b13-8+
InChIKeyXCJRLONCADUWLD-MDWZMJQESA-N
XLogP4.62
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 54.62
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

(1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine;ethane
CID 143090418
(2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane
CID 143090665
N'-[1-[4-bromo-5-[(E)-1-(2-methylcyclohepta-1,3,6-trien-1-yl)ethylideneamino]pyrazol-1-yl]ethyl]-N-methylbutane-1,4-diamine;6-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohepta-1,3-diene
CID 143441839
ethane;N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine
CID 168900366
N-hexyl-5-pentan-3-yl-8H-pyrazolo[1,5-a][1,3]diazepin-8-amine
CID 169863258
(1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine
CID 143090419
(2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine
CID 143090666
4-bromo-N-methyl-1-[(1Z,4Z)-1-(2-methylbutylamino)-4-[(Z)-prop-1-enyl]hepta-1,4,6-trienyl]pyrazol-5-amine
CID 143440472
N'-[1-[4-bromo-5-[(E)-1-(2-methylcyclohepta-1,3,6-trien-1-yl)ethylideneamino]pyrazol-1-yl]ethyl]-N-methylbutane-1,4-diamine
CID 143441840
3-bromo-N-(2-methylpentyl)-5-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine
CID 143442125
N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine
CID 168900367

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[(E)-pent-2-en-2-yl]-N-pentyl-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine?
The IUPAC name of 3-bromo-6-[(E)-pent-2-en-2-yl]-N-pentyl-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine (CID 143440819) is 3-bromo-6-[(E)-pent-2-en-2-yl]-N-pentyl-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine.
What is the SMILES notation for 3-bromo-6-[(E)-pent-2-en-2-yl]-N-pentyl-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine?
The canonical SMILES for 3-bromo-6-[(E)-pent-2-en-2-yl]-N-pentyl-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine is CC/C=C(\C)C1C=C(NCCCCC)n2ncc(Br)c2NC1.
What is the InChIKey of 3-bromo-6-[(E)-pent-2-en-2-yl]-N-pentyl-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine?
The InChIKey is XCJRLONCADUWLD-MDWZMJQESA-N. The full InChI is InChI=1S/C17H27BrN4/c1-4-6-7-9-19-16-10-14(13(3)8-5-2)11-20-17-15(18)12-21-22(16)17/h8,10,12,14,19-20H,4-7,9,11H2,1-3H3/b13-8+.
What are the key properties of 3-bromo-6-[(E)-pent-2-en-2-yl]-N-pentyl-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine?
3-bromo-6-[(E)-pent-2-en-2-yl]-N-pentyl-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine has a molecular weight of 367.34 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[(E)-pent-2-en-2-yl]-N-pentyl-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine is sourced from PubChem (CID 143440819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).