ethane;(E,3E)-3-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-4-propan-2-ylidene-1H-pyrazol-5-ylidene]prop-1-en-1-amine

C25H37N5 — CID 143463878

IUPACethane;(E,3E)-3-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-4-propan-2-ylidene-1H-pyrazol-5-ylidene]prop-1-en-1-amine
SMILESCC.CC(C)=c1c(/C=C/c2cccc(CN3CCN(C)CC3)c2)n[nH]/c1=C/C=C/N
InChIInChI=1S/C23H31N5.C2H6/c1-18(2)23-21(8-5-11-24)25-26-22(23)10-9-19-6-4-7-20(16-19)17-28-14-12-27(3)13-15-28;1-2/h4-11,16,25H,12-15,17,24H2,1-3H3;1-2H3/b10-9+,11-5+,21-8+;
InChIKeyQYIZXGVBXKJUPK-BOENESEVSA-N
MW407.61 g/mol
LogP2.80
Rot. Bonds5

About ethane;(E,3E)-3-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-4-propan-2-ylidene-1H-pyrazol-5-ylidene]prop-1-en-1-amine

ethane;(E,3E)-3-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-4-propan-2-ylidene-1H-pyrazol-5-ylidene]prop-1-en-1-amine (PubChem CID 143463878) has the molecular formula C25H37N5 and a molecular weight of 407.61 g/mol. Its IUPAC name is ethane;(E,3E)-3-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-4-propan-2-ylidene-1H-pyrazol-5-ylidene]prop-1-en-1-amine.

Molecular Properties

Compound Nameethane;(E,3E)-3-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-4-propan-2-ylidene-1H-pyrazol-5-ylidene]prop-1-en-1-amine
PubChem CID143463878
Molecular FormulaC25H37N5
Molecular Weight407.61 g/mol
Exact Mass407.30
IUPAC Nameethane;(E,3E)-3-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-4-propan-2-ylidene-1H-pyrazol-5-ylidene]prop-1-en-1-amine
SMILESCC.CC(C)=c1c(/C=C/c2cccc(CN3CCN(C)CC3)c2)n[nH]/c1=C/C=C/N
InChIInChI=1S/C23H31N5.C2H6/c1-18(2)23-21(8-5-11-24)25-26-22(23)10-9-19-6-4-7-20(16-19)17-28-14-12-27(3)13-15-28;1-2/h4-11,16,25H,12-15,17,24H2,1-3H3;1-2H3/b10-9+,11-5+,21-8+;
InChIKeyQYIZXGVBXKJUPK-BOENESEVSA-N
XLogP2.80
TPSA61.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethane;(E,3E)-3-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-4-propan-2-ylidene-1H-pyrazol-5-ylidene]prop-1-en-1-amine with MolForge

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Related Compounds

(2E,4Z)-N-[1-[(4E)-4-[(Z,2E,3E)-5-ethenyl-2,3-di(ethylidene)-8-pyrrolidin-1-yloct-4-enylidene]-5-methylidene-1H-pyrazol-3-yl]ethenyl]-4-[3-fluoro-5-(methylaminomethyl)phenyl]-3-methylhepta-2,4,6-trien-2-amine
CID 145038394
8-Benzyl-3-(2-methylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium
CID 87613557
1-(8-Benzyl-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium-3-yl)-2-methylpropan-1-amine
CID 91312625
(3E)-N'-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methylidene-3-[(2E)-2-[3-[[methyl(methylamino)amino]methyl]phenyl]-2-(propan-2-ylhydrazinylidene)ethylidene]butane-1,4-diamine
CID 134525541
1-(1-benzylpiperidin-3-yl)-2H-pyrrolo[2,3-g]indazole
CID 137466163
1-[(1E)-2,4-dimethyl-3-[1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethenyl]penta-1,3-dienyl]-2-(1-methylcyclopropyl)hydrazine
CID 138665616
ethane;1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]-N-[(4-methylphenyl)methyl]ethenamine
CID 142897560
1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]-N-[(4-methylphenyl)methyl]ethenamine;pentane
CID 142897742
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
3-[(E)-2-[3-[(dipropylamino)methyl]phenyl]ethenyl]-N-ethyl-4-methyl-1,7,8,8a-tetrahydrocyclohepta[c]pyrazol-5-amine;ethane;2-methylpropane
CID 143464045
[4-[2-[3-(4-methylpiperazin-1-yl)-4H-azepin-7-yl]ethyl]phenyl]methanamine
CID 143901651
[3-[C-methyl-N-[(1E)-2-(4-methylpiperazin-1-yl)buta-1,3-dienyl]carbonimidoyl]phenyl]methanamine
CID 143940089

Frequently Asked Questions

What is the IUPAC name of ethane;(E,3E)-3-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-4-propan-2-ylidene-1H-pyrazol-5-ylidene]prop-1-en-1-amine?
The IUPAC name of ethane;(E,3E)-3-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-4-propan-2-ylidene-1H-pyrazol-5-ylidene]prop-1-en-1-amine (CID 143463878) is ethane;(E,3E)-3-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-4-propan-2-ylidene-1H-pyrazol-5-ylidene]prop-1-en-1-amine.
What is the SMILES notation for ethane;(E,3E)-3-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-4-propan-2-ylidene-1H-pyrazol-5-ylidene]prop-1-en-1-amine?
The canonical SMILES for ethane;(E,3E)-3-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-4-propan-2-ylidene-1H-pyrazol-5-ylidene]prop-1-en-1-amine is CC.CC(C)=c1c(/C=C/c2cccc(CN3CCN(C)CC3)c2)n[nH]/c1=C/C=C/N.
What is the InChIKey of ethane;(E,3E)-3-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-4-propan-2-ylidene-1H-pyrazol-5-ylidene]prop-1-en-1-amine?
The InChIKey is QYIZXGVBXKJUPK-BOENESEVSA-N. The full InChI is InChI=1S/C23H31N5.C2H6/c1-18(2)23-21(8-5-11-24)25-26-22(23)10-9-19-6-4-7-20(16-19)17-28-14-12-27(3)13-15-28;1-2/h4-11,16,25H,12-15,17,24H2,1-3H3;1-2H3/b10-9+,11-5+,21-8+;.
What are the key properties of ethane;(E,3E)-3-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-4-propan-2-ylidene-1H-pyrazol-5-ylidene]prop-1-en-1-amine?
ethane;(E,3E)-3-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-4-propan-2-ylidene-1H-pyrazol-5-ylidene]prop-1-en-1-amine has a molecular weight of 407.61 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E,3E)-3-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-4-propan-2-ylidene-1H-pyrazol-5-ylidene]prop-1-en-1-amine is sourced from PubChem (CID 143463878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).