3-cyclobutyl-4-(oxolan-2-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C22H24N4O3 — CID 129033643

IUPAC3-cyclobutyl-4-(oxolan-2-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(NCC2CCCO2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C22H24N4O3/c27-22(28)18-12-17(23-13-16-10-5-11-29-16)19-20(14-6-4-7-14)25-26(21(19)24-18)15-8-2-1-3-9-15/h1-3,8-9,12,14,16H,4-7,10-11,13H2,(H,23,24)(H,27,28)
InChIKeyNHLMMNBVQHNFAO-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.98
Rot. Bonds6

About 3-cyclobutyl-4-(oxolan-2-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

3-cyclobutyl-4-(oxolan-2-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 129033643) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-cyclobutyl-4-(oxolan-2-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-4-(oxolan-2-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID129033643
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name3-cyclobutyl-4-(oxolan-2-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(NCC2CCCO2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C22H24N4O3/c27-22(28)18-12-17(23-13-16-10-5-11-29-16)19-20(14-6-4-7-14)25-26(21(19)24-18)15-8-2-1-3-9-15/h1-3,8-9,12,14,16H,4-7,10-11,13H2,(H,23,24)(H,27,28)
InChIKeyNHLMMNBVQHNFAO-UHFFFAOYSA-N
XLogP3.98
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyclobutyl-4-(4-formylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743494
3-cyclobutyl-4-(3-morpholin-4-ylazetidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743622
3-cyclobutyl-4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126741573
methyl 3-cyclobutyl-1-phenyl-4-piperidin-1-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741500
3-cyclobutyl-4-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742975
4-(4-morpholin-4-ylphenyl)-3-(oxolan-2-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743537
5-(oxolan-2-ylmethylamino)-1-phenylpyrazole-4-carboxylic acid
CID 141299942
6-[[(2S)-oxolan-2-yl]methylamino]pyridine-2-carboxylic acid
CID 94378458
methyl 3-cyclobutyl-4-(5-oxa-2-azaspiro[3.5]nonan-2-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742196
3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743231
methyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741740
N-[[(2S)-oxolan-2-yl]methyl]-1-phenyltetrazol-5-amine
CID 8001539

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-(oxolan-2-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-4-(oxolan-2-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 129033643) is 3-cyclobutyl-4-(oxolan-2-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-4-(oxolan-2-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-4-(oxolan-2-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is O=C(O)c1cc(NCC2CCCO2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.
What is the InChIKey of 3-cyclobutyl-4-(oxolan-2-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is NHLMMNBVQHNFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c27-22(28)18-12-17(23-13-16-10-5-11-29-16)19-20(14-6-4-7-14)25-26(21(19)24-18)15-8-2-1-3-9-15/h1-3,8-9,12,14,16H,4-7,10-11,13H2,(H,23,24)(H,27,28).
What are the key properties of 3-cyclobutyl-4-(oxolan-2-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-4-(oxolan-2-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 392.46 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-(oxolan-2-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 129033643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).