(2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane

C16H26BrN5 — CID 143090665

IUPAC(2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane
SMILESC=N/C=C(\CC)CN/C(=C/CC)n1ncc(Br)c1N=C.CC
InChIInChI=1S/C14H20BrN5.C2H6/c1-5-7-13(18-9-11(6-2)8-16-3)20-14(17-4)12(15)10-19-20;1-2/h7-8,10,18H,3-6,9H2,1-2H3;1-2H3/b11-8+,13-7-;
InChIKeyZIKLQKUOJDQXKG-ALKQEEAUSA-N
MW368.32 g/mol
LogP4.80
Rot. Bonds8

About (2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane

(2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane (PubChem CID 143090665) has the molecular formula C16H26BrN5 and a molecular weight of 368.32 g/mol. Its IUPAC name is (2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane.

Molecular Properties

Compound Name(2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane
PubChem CID143090665
Molecular FormulaC16H26BrN5
Molecular Weight368.32 g/mol
Exact Mass367.14
IUPAC Name(2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane
SMILESC=N/C=C(\CC)CN/C(=C/CC)n1ncc(Br)c1N=C.CC
InChIInChI=1S/C14H20BrN5.C2H6/c1-5-7-13(18-9-11(6-2)8-16-3)20-14(17-4)12(15)10-19-20;1-2/h7-8,10,18H,3-6,9H2,1-2H3;1-2H3/b11-8+,13-7-;
InChIKeyZIKLQKUOJDQXKG-ALKQEEAUSA-N
XLogP4.80
TPSA54.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane 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

4-bromo-N-but-3-enyl-1-methylpyrazol-5-amine
CID 134278428
(4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine;ethane;4-methyl-1,4-dihydropyridazine
CID 143803583
5-amino-4-bromo-N,N'-diethylpyrazole-1-carboximidamide
CID 156481999
1-[(Ethenylamino)methyl]-4-methylpyrazol-5-amine
CID 163791989
(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'-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]prop-1-enyl]-N-methylbutane-1,4-diamine
CID 143440499
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
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

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane?
The IUPAC name of (2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane (CID 143090665) is (2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane.
What is the SMILES notation for (2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane?
The canonical SMILES for (2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane is C=N/C=C(\CC)CN/C(=C/CC)n1ncc(Br)c1N=C.CC.
What is the InChIKey of (2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane?
The InChIKey is ZIKLQKUOJDQXKG-ALKQEEAUSA-N. The full InChI is InChI=1S/C14H20BrN5.C2H6/c1-5-7-13(18-9-11(6-2)8-16-3)20-14(17-4)12(15)10-19-20;1-2/h7-8,10,18H,3-6,9H2,1-2H3;1-2H3/b11-8+,13-7-;.
What are the key properties of (2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane?
(2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane has a molecular weight of 368.32 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane is sourced from PubChem (CID 143090665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).