pentapotassium;gadolinium(3+);bis(1-[[2,4,5-tris[(3-carboxylatopyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3-carboxylate)

C52H36GdK5N16O16 — CID 11981372

IUPACpentapotassium;gadolinium(3+);bis(1-[[2,4,5-tris[(3-carboxylatopyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3-carboxylate)
SMILESO=C([O-])c1ccn(Cc2cc(Cn3ccc(C(=O)[O-])n3)c(Cn3ccc(C(=O)[O-])n3)cc2Cn2ccc(C(=O)[O-])n2)n1.O=C([O-])c1ccn(Cc2cc(Cn3ccc(C(=O)[O-])n3)c(Cn3ccc(C(=O)[O-])n3)cc2Cn2ccc(C(=O)[O-])n2)n1.[Gd+3].[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/2C26H22N8O8.Gd.5K/c2*35-23(36)19-1-5-31(27-19)11-15-9-17(13-33-7-3-21(29-33)25(39)40)18(14-34-8-4-22(30-34)26(41)42)10-16(15)12-32-6-2-20(28-32)24(37)38;;;;;;/h2*1-10H,11-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42);;;;;;/q;;+3;5*+1/p-8
InChIKeyQVJDNHIJUNLMEK-UHFFFAOYSA-F
MW1493.70 g/mol
LogP-22.74
Rot. Bonds24

About pentapotassium;gadolinium(3+);bis(1-[[2,4,5-tris[(3-carboxylatopyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3-carboxylate)

pentapotassium;gadolinium(3+);bis(1-[[2,4,5-tris[(3-carboxylatopyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3-carboxylate) (PubChem CID 11981372) has the molecular formula C52H36GdK5N16O16 and a molecular weight of 1493.70 g/mol. Its IUPAC name is pentapotassium;gadolinium(3+);bis(1-[[2,4,5-tris[(3-carboxylatopyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3-carboxylate).

Molecular Properties

Compound Namepentapotassium;gadolinium(3+);bis(1-[[2,4,5-tris[(3-carboxylatopyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3-carboxylate)
PubChem CID11981372
Molecular FormulaC52H36GdK5N16O16
Molecular Weight1493.70 g/mol
Exact Mass1492.99
IUPAC Namepentapotassium;gadolinium(3+);bis(1-[[2,4,5-tris[(3-carboxylatopyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3-carboxylate)
SMILESO=C([O-])c1ccn(Cc2cc(Cn3ccc(C(=O)[O-])n3)c(Cn3ccc(C(=O)[O-])n3)cc2Cn2ccc(C(=O)[O-])n2)n1.O=C([O-])c1ccn(Cc2cc(Cn3ccc(C(=O)[O-])n3)c(Cn3ccc(C(=O)[O-])n3)cc2Cn2ccc(C(=O)[O-])n2)n1.[Gd+3].[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/2C26H22N8O8.Gd.5K/c2*35-23(36)19-1-5-31(27-19)11-15-9-17(13-33-7-3-21(29-33)25(39)40)18(14-34-8-4-22(30-34)26(41)42)10-16(15)12-32-6-2-20(28-32)24(37)38;;;;;;/h2*1-10H,11-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42);;;;;;/q;;+3;5*+1/p-8
InChIKeyQVJDNHIJUNLMEK-UHFFFAOYSA-F
XLogP-22.74
TPSA463.60 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001493.70
LogP ≤ 5-22.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

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Related Compounds

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1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxylate
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2-[2-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]phenyl]acetic acid
CID 115461220
1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid
CID 107349890
1-[(2-butoxyphenyl)methyl]pyrazole-3-carbonyl chloride
CID 86661912
1-(pyrimidin-2-ylmethyl)pyrazole-3-carboxamide
CID 141015259
1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]ethanone
CID 123550160
1-[1-(2-methylprop-2-enyl)pyrazol-3-yl]ethanone
CID 131065836
1-[(5-acetylthiophen-3-yl)methyl]pyrazole-3-carboxamide
CID 70864567
1-(quinolin-8-ylmethyl)pyrazole-3-carboxamide
CID 71259684
3-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
CID 64781113

Frequently Asked Questions

What is the IUPAC name of pentapotassium;gadolinium(3+);bis(1-[[2,4,5-tris[(3-carboxylatopyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3-carboxylate)?
The IUPAC name of pentapotassium;gadolinium(3+);bis(1-[[2,4,5-tris[(3-carboxylatopyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3-carboxylate) (CID 11981372) is pentapotassium;gadolinium(3+);bis(1-[[2,4,5-tris[(3-carboxylatopyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3-carboxylate).
What is the SMILES notation for pentapotassium;gadolinium(3+);bis(1-[[2,4,5-tris[(3-carboxylatopyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3-carboxylate)?
The canonical SMILES for pentapotassium;gadolinium(3+);bis(1-[[2,4,5-tris[(3-carboxylatopyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3-carboxylate) is O=C([O-])c1ccn(Cc2cc(Cn3ccc(C(=O)[O-])n3)c(Cn3ccc(C(=O)[O-])n3)cc2Cn2ccc(C(=O)[O-])n2)n1.O=C([O-])c1ccn(Cc2cc(Cn3ccc(C(=O)[O-])n3)c(Cn3ccc(C(=O)[O-])n3)cc2Cn2ccc(C(=O)[O-])n2)n1.[Gd+3].[K+].[K+].[K+].[K+].[K+].
What is the InChIKey of pentapotassium;gadolinium(3+);bis(1-[[2,4,5-tris[(3-carboxylatopyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3-carboxylate)?
The InChIKey is QVJDNHIJUNLMEK-UHFFFAOYSA-F. The full InChI is InChI=1S/2C26H22N8O8.Gd.5K/c2*35-23(36)19-1-5-31(27-19)11-15-9-17(13-33-7-3-21(29-33)25(39)40)18(14-34-8-4-22(30-34)26(41)42)10-16(15)12-32-6-2-20(28-32)24(37)38;;;;;;/h2*1-10H,11-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42);;;;;;/q;;+3;5*+1/p-8.
What are the key properties of pentapotassium;gadolinium(3+);bis(1-[[2,4,5-tris[(3-carboxylatopyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3-carboxylate)?
pentapotassium;gadolinium(3+);bis(1-[[2,4,5-tris[(3-carboxylatopyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3-carboxylate) has a molecular weight of 1493.70 g/mol, XLogP of -22.74, 24 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for pentapotassium;gadolinium(3+);bis(1-[[2,4,5-tris[(3-carboxylatopyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3-carboxylate) is sourced from PubChem (CID 11981372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).