(4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine;ethane;4-methyl-1,4-dihydropyridazine

C22H42BrN7 — CID 143803583

IUPAC(4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine;ethane;4-methyl-1,4-dihydropyridazine
SMILESCC.CC.CC1C=CNN=C1.CCCCNCCC/C=N/c1ccnn1/C(N)=C/Br
InChIInChI=1S/C13H22BrN5.C5H8N2.2C2H6/c1-2-3-7-16-8-4-5-9-17-13-6-10-18-19(13)12(15)11-14;1-5-2-3-6-7-4-5;2*1-2/h6,9-11,16H,2-5,7-8,15H2,1H3;2-6H,1H3;2*1-2H3/b12-11+,17-9+;;;
InChIKeyXITCSTKNYPJHRK-KLHCYFEZSA-N
MW484.53 g/mol
LogP5.64
Rot. Bonds9

About (4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine;ethane;4-methyl-1,4-dihydropyridazine

(4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine;ethane;4-methyl-1,4-dihydropyridazine (PubChem CID 143803583) has the molecular formula C22H42BrN7 and a molecular weight of 484.53 g/mol. Its IUPAC name is (4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine;ethane;4-methyl-1,4-dihydropyridazine.

Molecular Properties

Compound Name(4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine;ethane;4-methyl-1,4-dihydropyridazine
PubChem CID143803583
Molecular FormulaC22H42BrN7
Molecular Weight484.53 g/mol
Exact Mass483.27
IUPAC Name(4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine;ethane;4-methyl-1,4-dihydropyridazine
SMILESCC.CC.CC1C=CNN=C1.CCCCNCCC/C=N/c1ccnn1/C(N)=C/Br
InChIInChI=1S/C13H22BrN5.C5H8N2.2C2H6/c1-2-3-7-16-8-4-5-9-17-13-6-10-18-19(13)12(15)11-14;1-5-2-3-6-7-4-5;2*1-2/h6,9-11,16H,2-5,7-8,15H2,1H3;2-6H,1H3;2*1-2H3/b12-11+,17-9+;;;
InChIKeyXITCSTKNYPJHRK-KLHCYFEZSA-N
XLogP5.64
TPSA92.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine;ethane;4-methyl-1,4-dihydropyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-diethyl-2-pyrazol-1-yl-1H-pyrimidine-4,6-diamine
CID 67449198
(2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane
CID 143090665
2-(2-ethylbut-3-enyl)-N-methylpyrazol-3-amine
CID 167309454
(4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine
CID 143803584

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine;ethane;4-methyl-1,4-dihydropyridazine?
The IUPAC name of (4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine;ethane;4-methyl-1,4-dihydropyridazine (CID 143803583) is (4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine;ethane;4-methyl-1,4-dihydropyridazine.
What is the SMILES notation for (4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine;ethane;4-methyl-1,4-dihydropyridazine?
The canonical SMILES for (4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine;ethane;4-methyl-1,4-dihydropyridazine is CC.CC.CC1C=CNN=C1.CCCCNCCC/C=N/c1ccnn1/C(N)=C/Br.
What is the InChIKey of (4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine;ethane;4-methyl-1,4-dihydropyridazine?
The InChIKey is XITCSTKNYPJHRK-KLHCYFEZSA-N. The full InChI is InChI=1S/C13H22BrN5.C5H8N2.2C2H6/c1-2-3-7-16-8-4-5-9-17-13-6-10-18-19(13)12(15)11-14;1-5-2-3-6-7-4-5;2*1-2/h6,9-11,16H,2-5,7-8,15H2,1H3;2-6H,1H3;2*1-2H3/b12-11+,17-9+;;;.
What are the key properties of (4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine;ethane;4-methyl-1,4-dihydropyridazine?
(4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine;ethane;4-methyl-1,4-dihydropyridazine has a molecular weight of 484.53 g/mol, XLogP of 5.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine;ethane;4-methyl-1,4-dihydropyridazine is sourced from PubChem (CID 143803583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).