2-[4-[1-methyl-4-[6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid

C25H24N4O4 — CID 135355387

IUPAC2-[4-[1-methyl-4-[6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid
SMILESCC(C)COc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C(=O)O)c2)cn1
InChIInChI=1S/C25H24N4O4/c1-16(2)15-33-23-9-8-17(11-26-23)20-10-24(30)28(3)14-21(20)18-12-27-29(13-18)22-7-5-4-6-19(22)25(31)32/h4-14,16H,15H2,1-3H3,(H,31,32)
InChIKeyZNCTUGQBNUWIGO-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.03
Rot. Bonds7

About 2-[4-[1-methyl-4-[6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid

2-[4-[1-methyl-4-[6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid (PubChem CID 135355387) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[4-[1-methyl-4-[6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[1-methyl-4-[6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid
PubChem CID135355387
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name2-[4-[1-methyl-4-[6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid
SMILESCC(C)COc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C(=O)O)c2)cn1
InChIInChI=1S/C25H24N4O4/c1-16(2)15-33-23-9-8-17(11-26-23)20-10-24(30)28(3)14-21(20)18-12-27-29(13-18)22-7-5-4-6-19(22)25(31)32/h4-14,16H,15H2,1-3H3,(H,31,32)
InChIKeyZNCTUGQBNUWIGO-UHFFFAOYSA-N
XLogP4.03
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-methyl-4-[6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[1-methyl-4-[6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid (CID 135355387) is 2-[4-[1-methyl-4-[6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[1-methyl-4-[6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[1-methyl-4-[6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid is CC(C)COc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C(=O)O)c2)cn1.
What is the InChIKey of 2-[4-[1-methyl-4-[6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid?
The InChIKey is ZNCTUGQBNUWIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-16(2)15-33-23-9-8-17(11-26-23)20-10-24(30)28(3)14-21(20)18-12-27-29(13-18)22-7-5-4-6-19(22)25(31)32/h4-14,16H,15H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-[1-methyl-4-[6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid?
2-[4-[1-methyl-4-[6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid has a molecular weight of 444.49 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-methyl-4-[6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 135355387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).