6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid

C20H21N3O4 — CID 168846315

IUPAC6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
SMILESCCCCOc1ccc(-c2c[nH]n(-c3ccc(C(=O)O)cn3)c2=O)cc1C
InChIInChI=1S/C20H21N3O4/c1-3-4-9-27-17-7-5-14(10-13(17)2)16-12-22-23(19(16)24)18-8-6-15(11-21-18)20(25)26/h5-8,10-12,22H,3-4,9H2,1-2H3,(H,25,26)
InChIKeyOVMFJMXACRNGKD-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.41
Rot. Bonds7

About 6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid

6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid (PubChem CID 168846315) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
PubChem CID168846315
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
SMILESCCCCOc1ccc(-c2c[nH]n(-c3ccc(C(=O)O)cn3)c2=O)cc1C
InChIInChI=1S/C20H21N3O4/c1-3-4-9-27-17-7-5-14(10-13(17)2)16-12-22-23(19(16)24)18-8-6-15(11-21-18)20(25)26/h5-8,10-12,22H,3-4,9H2,1-2H3,(H,25,26)
InChIKeyOVMFJMXACRNGKD-UHFFFAOYSA-N
XLogP3.41
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid (CID 168846315) is 6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid is CCCCOc1ccc(-c2c[nH]n(-c3ccc(C(=O)O)cn3)c2=O)cc1C.
What is the InChIKey of 6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid?
The InChIKey is OVMFJMXACRNGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-3-4-9-27-17-7-5-14(10-13(17)2)16-12-22-23(19(16)24)18-8-6-15(11-21-18)20(25)26/h5-8,10-12,22H,3-4,9H2,1-2H3,(H,25,26).
What are the key properties of 6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid?
6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid has a molecular weight of 367.41 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 168846315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).