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

C20H20ClN3O4 — CID 90205209

IUPAC2-[5-[(2-butan-2-yloxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
SMILESCCC(C)Oc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIInChI=1S/C20H20ClN3O4/c1-3-13(2)28-17-11-16(21)5-4-15(17)12-27-19-7-9-23-24(19)18-10-14(20(25)26)6-8-22-18/h4-11,13H,3,12H2,1-2H3,(H,25,26)
InChIKeyDRXNXOKZAZEGFK-UHFFFAOYSA-N
MW401.85 g/mol
LogP4.38
Rot. Bonds8

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

2-[5-[(2-butan-2-yloxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (PubChem CID 90205209) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 2-[5-[(2-butan-2-yloxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[(2-butan-2-yloxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
PubChem CID90205209
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name2-[5-[(2-butan-2-yloxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
SMILESCCC(C)Oc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIInChI=1S/C20H20ClN3O4/c1-3-13(2)28-17-11-16(21)5-4-15(17)12-27-19-7-9-23-24(19)18-10-14(20(25)26)6-8-22-18/h4-11,13H,3,12H2,1-2H3,(H,25,26)
InChIKeyDRXNXOKZAZEGFK-UHFFFAOYSA-N
XLogP4.38
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-butan-2-yloxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-[(2-butan-2-yloxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (CID 90205209) is 2-[5-[(2-butan-2-yloxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-[(2-butan-2-yloxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-[(2-butan-2-yloxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is CCC(C)Oc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[5-[(2-butan-2-yloxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The InChIKey is DRXNXOKZAZEGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-3-13(2)28-17-11-16(21)5-4-15(17)12-27-19-7-9-23-24(19)18-10-14(20(25)26)6-8-22-18/h4-11,13H,3,12H2,1-2H3,(H,25,26).
What are the key properties of 2-[5-[(2-butan-2-yloxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
2-[5-[(2-butan-2-yloxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid has a molecular weight of 401.85 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-butan-2-yloxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90205209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).