3-cyclobutyl-4-[4-(3-methoxypropyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C25H31N5O3 — CID 126743177

IUPAC3-cyclobutyl-4-[4-(3-methoxypropyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCOCCCN1CCN(c2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1
InChIInChI=1S/C25H31N5O3/c1-33-16-6-11-28-12-14-29(15-13-28)21-17-20(25(31)32)26-24-22(21)23(18-7-5-8-18)27-30(24)19-9-3-2-4-10-19/h2-4,9-10,17-18H,5-8,11-16H2,1H3,(H,31,32)
InChIKeyASGXHDHEOFTUGT-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.54
Rot. Bonds8

About 3-cyclobutyl-4-[4-(3-methoxypropyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

3-cyclobutyl-4-[4-(3-methoxypropyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126743177) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-cyclobutyl-4-[4-(3-methoxypropyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-4-[4-(3-methoxypropyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126743177
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name3-cyclobutyl-4-[4-(3-methoxypropyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCOCCCN1CCN(c2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1
InChIInChI=1S/C25H31N5O3/c1-33-16-6-11-28-12-14-29(15-13-28)21-17-20(25(31)32)26-24-22(21)23(18-7-5-8-18)27-30(24)19-9-3-2-4-10-19/h2-4,9-10,17-18H,5-8,11-16H2,1H3,(H,31,32)
InChIKeyASGXHDHEOFTUGT-UHFFFAOYSA-N
XLogP3.54
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-cyclobutyl-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743859
methyl 3-cyclobutyl-1-phenyl-4-piperidin-1-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741500
3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743231
3-cyclobutyl-4-(4-formylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743494
3-cyclobutyl-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743605
3-cyclobutyl-4-[4-(2-methoxyethyl)piperidin-1-yl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
CID 126742580
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-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741740
3-cyclobutyl-4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743375
3-cyclobutyl-N-(2-methoxyethylsulfonyl)-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
CID 126741831
methyl 3-cyclobutyl-4-[4-fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742597
3-cyclobutyl-4-[3-fluoropropyl(4-methoxybutyl)amino]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 129030582

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-[4-(3-methoxypropyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-4-[4-(3-methoxypropyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126743177) is 3-cyclobutyl-4-[4-(3-methoxypropyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-4-[4-(3-methoxypropyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-4-[4-(3-methoxypropyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is COCCCN1CCN(c2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1.
What is the InChIKey of 3-cyclobutyl-4-[4-(3-methoxypropyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is ASGXHDHEOFTUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-33-16-6-11-28-12-14-29(15-13-28)21-17-20(25(31)32)26-24-22(21)23(18-7-5-8-18)27-30(24)19-9-3-2-4-10-19/h2-4,9-10,17-18H,5-8,11-16H2,1H3,(H,31,32).
What are the key properties of 3-cyclobutyl-4-[4-(3-methoxypropyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-4-[4-(3-methoxypropyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 449.56 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-[4-(3-methoxypropyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126743177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).