gadolinium(3+);bis(1H-pyrazole-3,5-dicarboxylic acid);hydrate

C10H10GdN4O9+3 — CID 23730641

IUPACgadolinium(3+);bis(1H-pyrazole-3,5-dicarboxylic acid);hydrate
SMILESO.O=C(O)c1cc(C(=O)O)[nH]n1.O=C(O)c1cc(C(=O)O)[nH]n1.[Gd+3]
InChIInChI=1S/2C5H4N2O4.Gd.H2O/c2*8-4(9)2-1-3(5(10)11)7-6-2;;/h2*1H,(H,6,7)(H,8,9)(H,10,11);;1H2/q;;+3;
InChIKeyWZADGARIVYZDFT-UHFFFAOYSA-N
MW487.46 g/mol
LogP-1.21
Rot. Bonds4

About gadolinium(3+);bis(1H-pyrazole-3,5-dicarboxylic acid);hydrate

gadolinium(3+);bis(1H-pyrazole-3,5-dicarboxylic acid);hydrate (PubChem CID 23730641) has the molecular formula C10H10GdN4O9+3 and a molecular weight of 487.46 g/mol. Its IUPAC name is gadolinium(3+);bis(1H-pyrazole-3,5-dicarboxylic acid);hydrate.

Molecular Properties

Compound Namegadolinium(3+);bis(1H-pyrazole-3,5-dicarboxylic acid);hydrate
PubChem CID23730641
Molecular FormulaC10H10GdN4O9+3
Molecular Weight487.46 g/mol
Exact Mass487.97
IUPAC Namegadolinium(3+);bis(1H-pyrazole-3,5-dicarboxylic acid);hydrate
SMILESO.O=C(O)c1cc(C(=O)O)[nH]n1.O=C(O)c1cc(C(=O)O)[nH]n1.[Gd+3]
InChIInChI=1S/2C5H4N2O4.Gd.H2O/c2*8-4(9)2-1-3(5(10)11)7-6-2;;/h2*1H,(H,6,7)(H,8,9)(H,10,11);;1H2/q;;+3;
InChIKeyWZADGARIVYZDFT-UHFFFAOYSA-N
XLogP-1.21
TPSA238.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.46
LogP ≤ 5-1.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrazole-3-carboxylic acid
CID 136574708
3-(2-methoxybenzoyl)-1H-pyrazole-5-carboxylic acid
CID 82374698
5-(dihydroxymethyl)-1H-pyrazole-3-carboxylic acid
CID 18740841
5-ethyl-1H-pyrazole-3-carboxylic acid
CID 4913402
3-carbamoyl-1H-pyrazole-5-carboxylic acid;1-methylpyrazole
CID 69264149
3-carboxy-1H-pyrazole-5-carboxylate;(2-ethylphenyl)azanium;hydrate
CID 139195978
5-[(Z)-2-aminoethenyl]-1H-pyrazole-3-carboxylic acid
CID 58810625
5-nitro-1H-pyrazole-3-carboxylic acid
CID 86222684
5-(2-aminoethyl)-1H-pyrazole-3-carboxylic acid
CID 58810628
3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 137013113
3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 137007277
3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336053

Frequently Asked Questions

What is the IUPAC name of gadolinium(3+);bis(1H-pyrazole-3,5-dicarboxylic acid);hydrate?
The IUPAC name of gadolinium(3+);bis(1H-pyrazole-3,5-dicarboxylic acid);hydrate (CID 23730641) is gadolinium(3+);bis(1H-pyrazole-3,5-dicarboxylic acid);hydrate.
What is the SMILES notation for gadolinium(3+);bis(1H-pyrazole-3,5-dicarboxylic acid);hydrate?
The canonical SMILES for gadolinium(3+);bis(1H-pyrazole-3,5-dicarboxylic acid);hydrate is O.O=C(O)c1cc(C(=O)O)[nH]n1.O=C(O)c1cc(C(=O)O)[nH]n1.[Gd+3].
What is the InChIKey of gadolinium(3+);bis(1H-pyrazole-3,5-dicarboxylic acid);hydrate?
The InChIKey is WZADGARIVYZDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H4N2O4.Gd.H2O/c2*8-4(9)2-1-3(5(10)11)7-6-2;;/h2*1H,(H,6,7)(H,8,9)(H,10,11);;1H2/q;;+3;.
What are the key properties of gadolinium(3+);bis(1H-pyrazole-3,5-dicarboxylic acid);hydrate?
gadolinium(3+);bis(1H-pyrazole-3,5-dicarboxylic acid);hydrate has a molecular weight of 487.46 g/mol, XLogP of -1.21, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for gadolinium(3+);bis(1H-pyrazole-3,5-dicarboxylic acid);hydrate is sourced from PubChem (CID 23730641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).