4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyl]benzoic acid

C20H22N4O3 — CID 120512999

IUPAC4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyl]benzoic acid
SMILESCc1nc2c(cnn2C(C)C)cc1C(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H22N4O3/c1-12(2)24-18-16(11-22-24)10-17(13(3)23-18)19(25)21-9-8-14-4-6-15(7-5-14)20(26)27/h4-7,10-12H,8-9H2,1-3H3,(H,21,25)(H,26,27)
InChIKeyGMOQQDHDBBIOSB-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.99
Rot. Bonds6

About 4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyl]benzoic acid

4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyl]benzoic acid (PubChem CID 120512999) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyl]benzoic acid
PubChem CID120512999
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyl]benzoic acid
SMILESCc1nc2c(cnn2C(C)C)cc1C(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H22N4O3/c1-12(2)24-18-16(11-22-24)10-17(13(3)23-18)19(25)21-9-8-14-4-6-15(7-5-14)20(26)27/h4-7,10-12H,8-9H2,1-3H3,(H,21,25)(H,26,27)
InChIKeyGMOQQDHDBBIOSB-UHFFFAOYSA-N
XLogP2.99
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-1-propan-2-yl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 41413354
4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid
CID 120513011
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 38569041
N-[2-(5-bromothiophen-2-yl)ethyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 24617983
6-methyl-N-[3-(methylamino)propyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride
CID 119429541
3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-phenylpropanoic acid
CID 120528856
6-methyl-1-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 35805236
N-[2-(2-aminoethylcarbamoyl)phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 120604207
N-[3-(N-ethylanilino)propyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 35805438
6-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55645313
N-(2-amino-2-ethylbutyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride
CID 119639735
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 17455409

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyl]benzoic acid (CID 120512999) is 4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyl]benzoic acid is Cc1nc2c(cnn2C(C)C)cc1C(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is GMOQQDHDBBIOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-12(2)24-18-16(11-22-24)10-17(13(3)23-18)19(25)21-9-8-14-4-6-15(7-5-14)20(26)27/h4-7,10-12H,8-9H2,1-3H3,(H,21,25)(H,26,27).
What are the key properties of 4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyl]benzoic acid?
4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 366.42 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 120512999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).