1-(4-carboxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid

C18H14N2O6 — CID 155807287

IUPAC1-(4-carboxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid
SMILESCOc1cc(-c2nn(-c3ccc(C(=O)O)cc3)cc2C(=O)O)ccc1O
InChIInChI=1S/C18H14N2O6/c1-26-15-8-11(4-7-14(15)21)16-13(18(24)25)9-20(19-16)12-5-2-10(3-6-12)17(22)23/h2-9,21H,1H3,(H,22,23)(H,24,25)
InChIKeyPKOQZHSXRAMGOG-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.65
Rot. Bonds5

About 1-(4-carboxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid

1-(4-carboxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid (PubChem CID 155807287) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is 1-(4-carboxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-carboxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid
PubChem CID155807287
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name1-(4-carboxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid
SMILESCOc1cc(-c2nn(-c3ccc(C(=O)O)cc3)cc2C(=O)O)ccc1O
InChIInChI=1S/C18H14N2O6/c1-26-15-8-11(4-7-14(15)21)16-13(18(24)25)9-20(19-16)12-5-2-10(3-6-12)17(22)23/h2-9,21H,1H3,(H,22,23)(H,24,25)
InChIKeyPKOQZHSXRAMGOG-UHFFFAOYSA-N
XLogP2.65
TPSA121.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-carboxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-carboxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid (CID 155807287) is 1-(4-carboxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-carboxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-carboxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid is COc1cc(-c2nn(-c3ccc(C(=O)O)cc3)cc2C(=O)O)ccc1O.
What is the InChIKey of 1-(4-carboxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid?
The InChIKey is PKOQZHSXRAMGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6/c1-26-15-8-11(4-7-14(15)21)16-13(18(24)25)9-20(19-16)12-5-2-10(3-6-12)17(22)23/h2-9,21H,1H3,(H,22,23)(H,24,25).
What are the key properties of 1-(4-carboxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid?
1-(4-carboxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid has a molecular weight of 354.32 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carboxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 155807287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).