4-(butylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid

C19H21ClN4O2 — CID 57447641

IUPAC4-(butylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCCCCNc1c(C(=O)O)cnc2c1cnn2CC(Cl)c1ccccc1
InChIInChI=1S/C19H21ClN4O2/c1-2-3-9-21-17-14-11-23-24(18(14)22-10-15(17)19(25)26)12-16(20)13-7-5-4-6-8-13/h4-8,10-11,16H,2-3,9,12H2,1H3,(H,21,22)(H,25,26)
InChIKeyNYAHSEHWZMETPH-UHFFFAOYSA-N
MW372.86 g/mol
LogP4.32
Rot. Bonds8

About 4-(butylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid

4-(butylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 57447641) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is 4-(butylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-(butylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID57447641
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC Name4-(butylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCCCCNc1c(C(=O)O)cnc2c1cnn2CC(Cl)c1ccccc1
InChIInChI=1S/C19H21ClN4O2/c1-2-3-9-21-17-14-11-23-24(18(14)22-10-15(17)19(25)26)12-16(20)13-7-5-4-6-8-13/h4-8,10-11,16H,2-3,9,12H2,1H3,(H,21,22)(H,25,26)
InChIKeyNYAHSEHWZMETPH-UHFFFAOYSA-N
XLogP4.32
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-chlorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 11691773
propan-2-yl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 11494993
ethyl 1-[(2R)-2-chloro-2-(4-chlorophenyl)ethyl]-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 53308887
6-butylsulfanyl-1-(2-chloro-2-phenylethyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 121316145
1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid;(2S)-3-methylbutan-2-amine
CID 69221780
1-ethyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid;(2R)-3-methylbutan-2-amine
CID 69221425
1-[2-chloro-2-(4-iodophenyl)ethyl]-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 71745496
4-(2,2-dimethylbutylamino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 103462079
1-ethyl-4-(4-methoxybutylamino)-N-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70238003
4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 59975380
1-ethyl-4-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 58629427
4-(2-methoxyethylamino)quinoline-3-carboxylic acid
CID 61340793

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-(butylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 57447641) is 4-(butylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-(butylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-(butylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid is CCCCNc1c(C(=O)O)cnc2c1cnn2CC(Cl)c1ccccc1.
What is the InChIKey of 4-(butylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is NYAHSEHWZMETPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2/c1-2-3-9-21-17-14-11-23-24(18(14)22-10-15(17)19(25)26)12-16(20)13-7-5-4-6-8-13/h4-8,10-11,16H,2-3,9,12H2,1H3,(H,21,22)(H,25,26).
What are the key properties of 4-(butylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
4-(butylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 372.86 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 57447641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).