1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid

C18H14N4O8 — CID 141465546

IUPAC1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)n(Cc2ccc(Cn3nc(C(=O)O)cc3C(=O)O)cc2)n1
InChIInChI=1S/C18H14N4O8/c23-15(24)11-5-13(17(27)28)21(19-11)7-9-1-2-10(4-3-9)8-22-14(18(29)30)6-12(20-22)16(25)26/h1-6H,7-8H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyZGPHFUFVDXYRIC-UHFFFAOYSA-N
MW414.33 g/mol
LogP0.97
Rot. Bonds8

About 1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid

1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid (PubChem CID 141465546) has the molecular formula C18H14N4O8 and a molecular weight of 414.33 g/mol. Its IUPAC name is 1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid
PubChem CID141465546
Molecular FormulaC18H14N4O8
Molecular Weight414.33 g/mol
Exact Mass414.08
IUPAC Name1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)n(Cc2ccc(Cn3nc(C(=O)O)cc3C(=O)O)cc2)n1
InChIInChI=1S/C18H14N4O8/c23-15(24)11-5-13(17(27)28)21(19-11)7-9-1-2-10(4-3-9)8-22-14(18(29)30)6-12(20-22)16(25)26/h1-6H,7-8H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyZGPHFUFVDXYRIC-UHFFFAOYSA-N
XLogP0.97
TPSA184.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid?
The IUPAC name of 1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid (CID 141465546) is 1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid.
What is the SMILES notation for 1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid?
The canonical SMILES for 1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid is O=C(O)c1cc(C(=O)O)n(Cc2ccc(Cn3nc(C(=O)O)cc3C(=O)O)cc2)n1.
What is the InChIKey of 1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid?
The InChIKey is ZGPHFUFVDXYRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O8/c23-15(24)11-5-13(17(27)28)21(19-11)7-9-1-2-10(4-3-9)8-22-14(18(29)30)6-12(20-22)16(25)26/h1-6H,7-8H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid?
1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid has a molecular weight of 414.33 g/mol, XLogP of 0.97, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid is sourced from PubChem (CID 141465546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).