1-[[5-chloro-2-(2-ethylbutoxy)phenyl]methyl]pyrazolo[3,4-c]pyridine-5-carboxylic acid

C20H22ClN3O3 — CID 71626921

IUPAC1-[[5-chloro-2-(2-ethylbutoxy)phenyl]methyl]pyrazolo[3,4-c]pyridine-5-carboxylic acid
SMILESCCC(CC)COc1ccc(Cl)cc1Cn1ncc2cc(C(=O)O)ncc21
InChIInChI=1S/C20H22ClN3O3/c1-3-13(4-2)12-27-19-6-5-16(21)7-15(19)11-24-18-10-22-17(20(25)26)8-14(18)9-23-24/h5-10,13H,3-4,11-12H2,1-2H3,(H,25,26)
InChIKeyHSLRQLDBLQGSGB-UHFFFAOYSA-N
MW387.87 g/mol
LogP4.65
Rot. Bonds8

About 1-[[5-chloro-2-(2-ethylbutoxy)phenyl]methyl]pyrazolo[3,4-c]pyridine-5-carboxylic acid

1-[[5-chloro-2-(2-ethylbutoxy)phenyl]methyl]pyrazolo[3,4-c]pyridine-5-carboxylic acid (PubChem CID 71626921) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 1-[[5-chloro-2-(2-ethylbutoxy)phenyl]methyl]pyrazolo[3,4-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[[5-chloro-2-(2-ethylbutoxy)phenyl]methyl]pyrazolo[3,4-c]pyridine-5-carboxylic acid
PubChem CID71626921
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name1-[[5-chloro-2-(2-ethylbutoxy)phenyl]methyl]pyrazolo[3,4-c]pyridine-5-carboxylic acid
SMILESCCC(CC)COc1ccc(Cl)cc1Cn1ncc2cc(C(=O)O)ncc21
InChIInChI=1S/C20H22ClN3O3/c1-3-13(4-2)12-27-19-6-5-16(21)7-15(19)11-24-18-10-22-17(20(25)26)8-14(18)9-23-24/h5-10,13H,3-4,11-12H2,1-2H3,(H,25,26)
InChIKeyHSLRQLDBLQGSGB-UHFFFAOYSA-N
XLogP4.65
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(2-ethylbutoxy)phenyl]methyl]pyrazolo[3,4-c]pyridine-5-carboxylic acid?
The IUPAC name of 1-[[5-chloro-2-(2-ethylbutoxy)phenyl]methyl]pyrazolo[3,4-c]pyridine-5-carboxylic acid (CID 71626921) is 1-[[5-chloro-2-(2-ethylbutoxy)phenyl]methyl]pyrazolo[3,4-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[[5-chloro-2-(2-ethylbutoxy)phenyl]methyl]pyrazolo[3,4-c]pyridine-5-carboxylic acid?
The canonical SMILES for 1-[[5-chloro-2-(2-ethylbutoxy)phenyl]methyl]pyrazolo[3,4-c]pyridine-5-carboxylic acid is CCC(CC)COc1ccc(Cl)cc1Cn1ncc2cc(C(=O)O)ncc21.
What is the InChIKey of 1-[[5-chloro-2-(2-ethylbutoxy)phenyl]methyl]pyrazolo[3,4-c]pyridine-5-carboxylic acid?
The InChIKey is HSLRQLDBLQGSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-3-13(4-2)12-27-19-6-5-16(21)7-15(19)11-24-18-10-22-17(20(25)26)8-14(18)9-23-24/h5-10,13H,3-4,11-12H2,1-2H3,(H,25,26).
What are the key properties of 1-[[5-chloro-2-(2-ethylbutoxy)phenyl]methyl]pyrazolo[3,4-c]pyridine-5-carboxylic acid?
1-[[5-chloro-2-(2-ethylbutoxy)phenyl]methyl]pyrazolo[3,4-c]pyridine-5-carboxylic acid has a molecular weight of 387.87 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(2-ethylbutoxy)phenyl]methyl]pyrazolo[3,4-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 71626921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).