3-butan-2-yl-1-(4-chlorophenyl)-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid

C18H18ClN3O2 — CID 155525414

IUPAC3-butan-2-yl-1-(4-chlorophenyl)-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCCC(C)c1nn(-c2ccc(Cl)cc2)c2nc(C)cc(C(=O)O)c12
InChIInChI=1S/C18H18ClN3O2/c1-4-10(2)16-15-14(18(23)24)9-11(3)20-17(15)22(21-16)13-7-5-12(19)6-8-13/h5-10H,4H2,1-3H3,(H,23,24)
InChIKeyNOVVKTYAIMJVHC-UHFFFAOYSA-N
MW343.81 g/mol
LogP4.59
Rot. Bonds4

About 3-butan-2-yl-1-(4-chlorophenyl)-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid

3-butan-2-yl-1-(4-chlorophenyl)-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid (PubChem CID 155525414) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 3-butan-2-yl-1-(4-chlorophenyl)-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-butan-2-yl-1-(4-chlorophenyl)-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
PubChem CID155525414
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name3-butan-2-yl-1-(4-chlorophenyl)-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCCC(C)c1nn(-c2ccc(Cl)cc2)c2nc(C)cc(C(=O)O)c12
InChIInChI=1S/C18H18ClN3O2/c1-4-10(2)16-15-14(18(23)24)9-11(3)20-17(15)22(21-16)13-7-5-12(19)6-8-13/h5-10H,4H2,1-3H3,(H,23,24)
InChIKeyNOVVKTYAIMJVHC-UHFFFAOYSA-N
XLogP4.59
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(4-chlorophenyl)-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 3-butan-2-yl-1-(4-chlorophenyl)-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid (CID 155525414) is 3-butan-2-yl-1-(4-chlorophenyl)-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-butan-2-yl-1-(4-chlorophenyl)-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 3-butan-2-yl-1-(4-chlorophenyl)-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid is CCC(C)c1nn(-c2ccc(Cl)cc2)c2nc(C)cc(C(=O)O)c12.
What is the InChIKey of 3-butan-2-yl-1-(4-chlorophenyl)-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
The InChIKey is NOVVKTYAIMJVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-4-10(2)16-15-14(18(23)24)9-11(3)20-17(15)22(21-16)13-7-5-12(19)6-8-13/h5-10H,4H2,1-3H3,(H,23,24).
What are the key properties of 3-butan-2-yl-1-(4-chlorophenyl)-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
3-butan-2-yl-1-(4-chlorophenyl)-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid has a molecular weight of 343.81 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(4-chlorophenyl)-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 155525414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).