1-[2-(cyclohexylamino)-2-oxoethyl]-3-cyclopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid

C19H24N4O3 — CID 25247688

IUPAC1-[2-(cyclohexylamino)-2-oxoethyl]-3-cyclopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2c(C3CC3)nn(CC(=O)NC3CCCCC3)c2n1
InChIInChI=1S/C19H24N4O3/c1-11-9-14(19(25)26)16-17(12-7-8-12)22-23(18(16)20-11)10-15(24)21-13-5-3-2-4-6-13/h9,12-13H,2-8,10H2,1H3,(H,21,24)(H,25,26)
InChIKeyTWAHXKPHTCNECS-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.76
Rot. Bonds5

About 1-[2-(cyclohexylamino)-2-oxoethyl]-3-cyclopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid

1-[2-(cyclohexylamino)-2-oxoethyl]-3-cyclopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid (PubChem CID 25247688) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[2-(cyclohexylamino)-2-oxoethyl]-3-cyclopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(cyclohexylamino)-2-oxoethyl]-3-cyclopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
PubChem CID25247688
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name1-[2-(cyclohexylamino)-2-oxoethyl]-3-cyclopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2c(C3CC3)nn(CC(=O)NC3CCCCC3)c2n1
InChIInChI=1S/C19H24N4O3/c1-11-9-14(19(25)26)16-17(12-7-8-12)22-23(18(16)20-11)10-15(24)21-13-5-3-2-4-6-13/h9,12-13H,2-8,10H2,1H3,(H,21,24)(H,25,26)
InChIKeyTWAHXKPHTCNECS-UHFFFAOYSA-N
XLogP2.76
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexylamino)-2-oxoethyl]-3-cyclopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 1-[2-(cyclohexylamino)-2-oxoethyl]-3-cyclopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid (CID 25247688) is 1-[2-(cyclohexylamino)-2-oxoethyl]-3-cyclopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(cyclohexylamino)-2-oxoethyl]-3-cyclopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 1-[2-(cyclohexylamino)-2-oxoethyl]-3-cyclopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid is Cc1cc(C(=O)O)c2c(C3CC3)nn(CC(=O)NC3CCCCC3)c2n1.
What is the InChIKey of 1-[2-(cyclohexylamino)-2-oxoethyl]-3-cyclopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
The InChIKey is TWAHXKPHTCNECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-11-9-14(19(25)26)16-17(12-7-8-12)22-23(18(16)20-11)10-15(24)21-13-5-3-2-4-6-13/h9,12-13H,2-8,10H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 1-[2-(cyclohexylamino)-2-oxoethyl]-3-cyclopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
1-[2-(cyclohexylamino)-2-oxoethyl]-3-cyclopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid has a molecular weight of 356.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexylamino)-2-oxoethyl]-3-cyclopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 25247688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).