2,2-bis(3,5-dimethylpyrazol-1-yl)acetic acid;dichlororuthenium;triphenylphosphanium

C30H32Cl2N4O2PRu+ — CID 6394205

IUPAC2,2-bis(3,5-dimethylpyrazol-1-yl)acetic acid;dichlororuthenium;triphenylphosphanium
SMILESCc1cc(C)n(C(C(=O)O)n2nc(C)cc2C)n1.Cl[Ru]Cl.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C12H16N4O2.2ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-9(3)15(13-7)11(12(17)18)16-10(4)6-8(2)14-16;;;/h1-15H;5-6,11H,1-4H3,(H,17,18);2*1H;/q;;;;+2/p-1
InChIKeyZWGKSWPJIURAKC-UHFFFAOYSA-M
MW683.56 g/mol
LogP6.00
Rot. Bonds6

About 2,2-bis(3,5-dimethylpyrazol-1-yl)acetic acid;dichlororuthenium;triphenylphosphanium

2,2-bis(3,5-dimethylpyrazol-1-yl)acetic acid;dichlororuthenium;triphenylphosphanium (PubChem CID 6394205) has the molecular formula C30H32Cl2N4O2PRu+ and a molecular weight of 683.56 g/mol. Its IUPAC name is 2,2-bis(3,5-dimethylpyrazol-1-yl)acetic acid;dichlororuthenium;triphenylphosphanium.

Molecular Properties

Compound Name2,2-bis(3,5-dimethylpyrazol-1-yl)acetic acid;dichlororuthenium;triphenylphosphanium
PubChem CID6394205
Molecular FormulaC30H32Cl2N4O2PRu+
Molecular Weight683.56 g/mol
Exact Mass683.07
IUPAC Name2,2-bis(3,5-dimethylpyrazol-1-yl)acetic acid;dichlororuthenium;triphenylphosphanium
SMILESCc1cc(C)n(C(C(=O)O)n2nc(C)cc2C)n1.Cl[Ru]Cl.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C12H16N4O2.2ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-9(3)15(13-7)11(12(17)18)16-10(4)6-8(2)14-16;;;/h1-15H;5-6,11H,1-4H3,(H,17,18);2*1H;/q;;;;+2/p-1
InChIKeyZWGKSWPJIURAKC-UHFFFAOYSA-M
XLogP6.00
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.56
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-2-(3,5-diphenylpyrazol-1-yl)acetic acid
CID 12029595
2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioic S-acid
CID 101366355
2-(3,5-dimethylpyrazol-1-yl)-N-phenylpropanamide
CID 47406603
carbanide;dichlororuthenium;triphenylphosphanium
CID 59680687
N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 7444930
(2S)-N-(2-anilinoethyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide
CID 95980716
(2S)-2-(3,5-dimethylpyrazol-1-yl)-1,1,2-triphenylethanol
CID 1120787
1-(3,5-dimethylpyrazol-1-yl)ethanol
CID 70567807
3,3-bis(3,5-dimethylpyrazol-1-yl)-1-(furan-2-yl)propan-1-one
CID 167993301
2-(3,5-dimethylpyrazol-1-yl)-N-(3-hydroxy-3-phenylpropyl)propanamide
CID 111472022
2-(3,5-dimethylpyrazol-1-yl)-N-hydroxypropanamide
CID 131134395
5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]furan-2-carboxylic acid
CID 79084519

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3,5-dimethylpyrazol-1-yl)acetic acid;dichlororuthenium;triphenylphosphanium?
The IUPAC name of 2,2-bis(3,5-dimethylpyrazol-1-yl)acetic acid;dichlororuthenium;triphenylphosphanium (CID 6394205) is 2,2-bis(3,5-dimethylpyrazol-1-yl)acetic acid;dichlororuthenium;triphenylphosphanium.
What is the SMILES notation for 2,2-bis(3,5-dimethylpyrazol-1-yl)acetic acid;dichlororuthenium;triphenylphosphanium?
The canonical SMILES for 2,2-bis(3,5-dimethylpyrazol-1-yl)acetic acid;dichlororuthenium;triphenylphosphanium is Cc1cc(C)n(C(C(=O)O)n2nc(C)cc2C)n1.Cl[Ru]Cl.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,2-bis(3,5-dimethylpyrazol-1-yl)acetic acid;dichlororuthenium;triphenylphosphanium?
The InChIKey is ZWGKSWPJIURAKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15P.C12H16N4O2.2ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-9(3)15(13-7)11(12(17)18)16-10(4)6-8(2)14-16;;;/h1-15H;5-6,11H,1-4H3,(H,17,18);2*1H;/q;;;;+2/p-1.
What are the key properties of 2,2-bis(3,5-dimethylpyrazol-1-yl)acetic acid;dichlororuthenium;triphenylphosphanium?
2,2-bis(3,5-dimethylpyrazol-1-yl)acetic acid;dichlororuthenium;triphenylphosphanium has a molecular weight of 683.56 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3,5-dimethylpyrazol-1-yl)acetic acid;dichlororuthenium;triphenylphosphanium is sourced from PubChem (CID 6394205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).