acetylene;N'-[[3-[(E)-2-[(4E)-4-[(Z)-2-amino-3-chlorobut-2-enylidene]-1,5-dihydropyrazol-3-yl]ethenyl]phenyl]methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine

C24H34ClN5 — CID 143463947

IUPACacetylene;N'-[[3-[(E)-2-[(4E)-4-[(Z)-2-amino-3-chlorobut-2-enylidene]-1,5-dihydropyrazol-3-yl]ethenyl]phenyl]methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
SMILESC#C.CCN(CCN(C)C)Cc1cccc(/C=C/C2=NNC/C2=C\C(N)=C(/C)Cl)c1
InChIInChI=1S/C22H32ClN5.C2H2/c1-5-28(12-11-27(3)4)16-19-8-6-7-18(13-19)9-10-22-20(15-25-26-22)14-21(24)17(2)23;1-2/h6-10,13-14,25H,5,11-12,15-16,24H2,1-4H3;1-2H/b10-9+,20-14+,21-17-;
InChIKeyGMDJRYNPVJEZHQ-WJNDQBPWSA-N
MW428.02 g/mol
LogP3.65
Rot. Bonds9

About acetylene;N'-[[3-[(E)-2-[(4E)-4-[(Z)-2-amino-3-chlorobut-2-enylidene]-1,5-dihydropyrazol-3-yl]ethenyl]phenyl]methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine

acetylene;N'-[[3-[(E)-2-[(4E)-4-[(Z)-2-amino-3-chlorobut-2-enylidene]-1,5-dihydropyrazol-3-yl]ethenyl]phenyl]methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine (PubChem CID 143463947) has the molecular formula C24H34ClN5 and a molecular weight of 428.02 g/mol. Its IUPAC name is acetylene;N'-[[3-[(E)-2-[(4E)-4-[(Z)-2-amino-3-chlorobut-2-enylidene]-1,5-dihydropyrazol-3-yl]ethenyl]phenyl]methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound Nameacetylene;N'-[[3-[(E)-2-[(4E)-4-[(Z)-2-amino-3-chlorobut-2-enylidene]-1,5-dihydropyrazol-3-yl]ethenyl]phenyl]methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
PubChem CID143463947
Molecular FormulaC24H34ClN5
Molecular Weight428.02 g/mol
Exact Mass427.25
IUPAC Nameacetylene;N'-[[3-[(E)-2-[(4E)-4-[(Z)-2-amino-3-chlorobut-2-enylidene]-1,5-dihydropyrazol-3-yl]ethenyl]phenyl]methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
SMILESC#C.CCN(CCN(C)C)Cc1cccc(/C=C/C2=NNC/C2=C\C(N)=C(/C)Cl)c1
InChIInChI=1S/C22H32ClN5.C2H2/c1-5-28(12-11-27(3)4)16-19-8-6-7-18(13-19)9-10-22-20(15-25-26-22)14-21(24)17(2)23;1-2/h6-10,13-14,25H,5,11-12,15-16,24H2,1-4H3;1-2H/b10-9+,20-14+,21-17-;
InChIKeyGMDJRYNPVJEZHQ-WJNDQBPWSA-N
XLogP3.65
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.02
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;N'-[[3-[(E)-2-[(4E)-4-[(Z)-2-amino-3-chlorobut-2-enylidene]-1,5-dihydropyrazol-3-yl]ethenyl]phenyl]methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine?
The IUPAC name of acetylene;N'-[[3-[(E)-2-[(4E)-4-[(Z)-2-amino-3-chlorobut-2-enylidene]-1,5-dihydropyrazol-3-yl]ethenyl]phenyl]methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine (CID 143463947) is acetylene;N'-[[3-[(E)-2-[(4E)-4-[(Z)-2-amino-3-chlorobut-2-enylidene]-1,5-dihydropyrazol-3-yl]ethenyl]phenyl]methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for acetylene;N'-[[3-[(E)-2-[(4E)-4-[(Z)-2-amino-3-chlorobut-2-enylidene]-1,5-dihydropyrazol-3-yl]ethenyl]phenyl]methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for acetylene;N'-[[3-[(E)-2-[(4E)-4-[(Z)-2-amino-3-chlorobut-2-enylidene]-1,5-dihydropyrazol-3-yl]ethenyl]phenyl]methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine is C#C.CCN(CCN(C)C)Cc1cccc(/C=C/C2=NNC/C2=C\C(N)=C(/C)Cl)c1.
What is the InChIKey of acetylene;N'-[[3-[(E)-2-[(4E)-4-[(Z)-2-amino-3-chlorobut-2-enylidene]-1,5-dihydropyrazol-3-yl]ethenyl]phenyl]methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine?
The InChIKey is GMDJRYNPVJEZHQ-WJNDQBPWSA-N. The full InChI is InChI=1S/C22H32ClN5.C2H2/c1-5-28(12-11-27(3)4)16-19-8-6-7-18(13-19)9-10-22-20(15-25-26-22)14-21(24)17(2)23;1-2/h6-10,13-14,25H,5,11-12,15-16,24H2,1-4H3;1-2H/b10-9+,20-14+,21-17-;.
What are the key properties of acetylene;N'-[[3-[(E)-2-[(4E)-4-[(Z)-2-amino-3-chlorobut-2-enylidene]-1,5-dihydropyrazol-3-yl]ethenyl]phenyl]methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine?
acetylene;N'-[[3-[(E)-2-[(4E)-4-[(Z)-2-amino-3-chlorobut-2-enylidene]-1,5-dihydropyrazol-3-yl]ethenyl]phenyl]methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine has a molecular weight of 428.02 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N'-[[3-[(E)-2-[(4E)-4-[(Z)-2-amino-3-chlorobut-2-enylidene]-1,5-dihydropyrazol-3-yl]ethenyl]phenyl]methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 143463947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).