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

C20H22N4O3 — CID 120513011

IUPAC4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid
SMILESCc1cc(C(=O)NCCc2ccc(C(=O)O)cc2)c2cnn(C(C)C)c2n1
InChIInChI=1S/C20H22N4O3/c1-12(2)24-18-17(11-22-24)16(10-13(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)
InChIKeyYCINNWUQSYWSBH-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.99
Rot. Bonds6

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

4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid (PubChem CID 120513011) 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-4-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid
PubChem CID120513011
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid
SMILESCc1cc(C(=O)NCCc2ccc(C(=O)O)cc2)c2cnn(C(C)C)c2n1
InChIInChI=1S/C20H22N4O3/c1-12(2)24-18-17(11-22-24)16(10-13(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)
InChIKeyYCINNWUQSYWSBH-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

4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyl]benzoic acid
CID 120512999
6-methyl-N-[2-(6-methyl-2-pyridinyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 100616519
8-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]octanoic acid
CID 120535674
N-[2-(ethylamino)ethyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
CID 119504676
6-methyl-1-propan-2-yl-N-prop-2-ynylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 43044165
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 37227711
6-methyl-N-[2-(methylamino)propyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
CID 120828292
N-(2-amino-2-ethylbutyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
CID 119639741
N-[(3-fluorophenyl)methyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 45495918
2-methyl-5-[[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 120523936
3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-4-propan-2-yloxybenzoic acid
CID 120517900
6-methyl-1-propan-2-yl-N-[3-(propylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 78875855

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid (CID 120513011) is 4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid is Cc1cc(C(=O)NCCc2ccc(C(=O)O)cc2)c2cnn(C(C)C)c2n1.
What is the InChIKey of 4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is YCINNWUQSYWSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-12(2)24-18-17(11-22-24)16(10-13(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-4-carbonyl)amino]ethyl]benzoic acid?
4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-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-4-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 120513011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).