carbanide;1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(3,4-dimethylphenyl)methanone;propane;uranium(2+)

C33H44N2O4U — CID 163264625

IUPACcarbanide;1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(3,4-dimethylphenyl)methanone;propane;uranium(2+)
SMILESC=C/C=C(/c1ccc(OC)c(OC)c1)n1nc(C(=O)CCC)cc1C.CCC.Cc1ccc([C-]=O)cc1C.[CH3-].[U+2]
InChIInChI=1S/C20H24N2O3.C9H9O.C3H8.CH3.U/c1-6-8-17(15-10-11-19(24-4)20(13-15)25-5)22-14(3)12-16(21-22)18(23)9-7-2;1-7-3-4-9(6-10)5-8(7)2;1-3-2;;/h6,8,10-13H,1,7,9H2,2-5H3;3-5H,1-2H3;3H2,1-2H3;1H3;/q;-1;;-1;+2/b17-8-;;;;
InChIKeySTDSDTKZZWIZPU-ISYSVTLQSA-N
MW770.75 g/mol
LogP7.89
Rot. Bonds9

About carbanide;1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(3,4-dimethylphenyl)methanone;propane;uranium(2+)

carbanide;1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(3,4-dimethylphenyl)methanone;propane;uranium(2+) (PubChem CID 163264625) has the molecular formula C33H44N2O4U and a molecular weight of 770.75 g/mol. Its IUPAC name is carbanide;1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(3,4-dimethylphenyl)methanone;propane;uranium(2+).

Molecular Properties

Compound Namecarbanide;1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(3,4-dimethylphenyl)methanone;propane;uranium(2+)
PubChem CID163264625
Molecular FormulaC33H44N2O4U
Molecular Weight770.75 g/mol
Exact Mass770.38
IUPAC Namecarbanide;1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(3,4-dimethylphenyl)methanone;propane;uranium(2+)
SMILESC=C/C=C(/c1ccc(OC)c(OC)c1)n1nc(C(=O)CCC)cc1C.CCC.Cc1ccc([C-]=O)cc1C.[CH3-].[U+2]
InChIInChI=1S/C20H24N2O3.C9H9O.C3H8.CH3.U/c1-6-8-17(15-10-11-19(24-4)20(13-15)25-5)22-14(3)12-16(21-22)18(23)9-7-2;1-7-3-4-9(6-10)5-8(7)2;1-3-2;;/h6,8,10-13H,1,7,9H2,2-5H3;3-5H,1-2H3;3H2,1-2H3;1H3;/q;-1;;-1;+2/b17-8-;;;;
InChIKeySTDSDTKZZWIZPU-ISYSVTLQSA-N
XLogP7.89
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.75
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(4-methylphenyl)methanone;uranium
CID 163264031
1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;3-fluoro-4-methylbenzoic acid
CID 163264730
cyclobutadienyl-[1-[(1Z)-1-(4-methoxy-3-methylphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]methanone
CID 163264797
1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-N,N,5-tripropylpyrazole-3-carboxamide
CID 163264568
1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylpenta-1,3-dienyl]-5-methylpyrazol-3-amine
CID 167035571
[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-ethylpyrazol-3-yl]-[3-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]methanone
CID 163264692
1-[(1Z)-1-(3,4-dimethylphenyl)buta-1,3-dienyl]-5-ethyl-N-propyl-N-(2,2,3-trimethylbutyl)pyrazole-3-carboxamide
CID 163265014
(2E)-2-(3,4-dimethoxyphenyl)penta-2,4-dienoic acid
CID 88648997
1-(3-methoxy-4-methylphenyl)pent-4-en-1-one
CID 114974988
1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82869703
1-[7-(3-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;pentan-3-one;propane;1,4-xylene
CID 163264873
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808

Frequently Asked Questions

What is the IUPAC name of carbanide;1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(3,4-dimethylphenyl)methanone;propane;uranium(2+)?
The IUPAC name of carbanide;1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(3,4-dimethylphenyl)methanone;propane;uranium(2+) (CID 163264625) is carbanide;1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(3,4-dimethylphenyl)methanone;propane;uranium(2+).
What is the SMILES notation for carbanide;1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(3,4-dimethylphenyl)methanone;propane;uranium(2+)?
The canonical SMILES for carbanide;1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(3,4-dimethylphenyl)methanone;propane;uranium(2+) is C=C/C=C(/c1ccc(OC)c(OC)c1)n1nc(C(=O)CCC)cc1C.CCC.Cc1ccc([C-]=O)cc1C.[CH3-].[U+2].
What is the InChIKey of carbanide;1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(3,4-dimethylphenyl)methanone;propane;uranium(2+)?
The InChIKey is STDSDTKZZWIZPU-ISYSVTLQSA-N. The full InChI is InChI=1S/C20H24N2O3.C9H9O.C3H8.CH3.U/c1-6-8-17(15-10-11-19(24-4)20(13-15)25-5)22-14(3)12-16(21-22)18(23)9-7-2;1-7-3-4-9(6-10)5-8(7)2;1-3-2;;/h6,8,10-13H,1,7,9H2,2-5H3;3-5H,1-2H3;3H2,1-2H3;1H3;/q;-1;;-1;+2/b17-8-;;;;.
What are the key properties of carbanide;1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(3,4-dimethylphenyl)methanone;propane;uranium(2+)?
carbanide;1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(3,4-dimethylphenyl)methanone;propane;uranium(2+) has a molecular weight of 770.75 g/mol, XLogP of 7.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(3,4-dimethylphenyl)methanone;propane;uranium(2+) is sourced from PubChem (CID 163264625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).