2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid

C20H20ClN3O4 — CID 90205692

IUPAC2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
SMILESCCCCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIInChI=1S/C20H20ClN3O4/c1-2-3-10-27-17-12-16(21)5-4-15(17)13-28-19-7-9-23-24(19)18-11-14(20(25)26)6-8-22-18/h4-9,11-12H,2-3,10,13H2,1H3,(H,25,26)
InChIKeyJQPYWFPJAZZKAV-UHFFFAOYSA-N
MW401.85 g/mol
LogP4.38
Rot. Bonds9

About 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid

2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (PubChem CID 90205692) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
PubChem CID90205692
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
SMILESCCCCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIInChI=1S/C20H20ClN3O4/c1-2-3-10-27-17-12-16(21)5-4-15(17)13-28-19-7-9-23-24(19)18-11-14(20(25)26)6-8-22-18/h4-9,11-12H,2-3,10,13H2,1H3,(H,25,26)
InChIKeyJQPYWFPJAZZKAV-UHFFFAOYSA-N
XLogP4.38
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (CID 90205692) is 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is CCCCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The InChIKey is JQPYWFPJAZZKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-2-3-10-27-17-12-16(21)5-4-15(17)13-28-19-7-9-23-24(19)18-11-14(20(25)26)6-8-22-18/h4-9,11-12H,2-3,10,13H2,1H3,(H,25,26).
What are the key properties of 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid has a molecular weight of 401.85 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90205692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).