4-[2-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid

C18H18N4O3 — CID 167831231

IUPAC4-[2-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid
SMILESCc1cc(C(=O)NCCc2ccc(C(=O)O)cc2)c2c(C)[nH]nc2n1
InChIInChI=1S/C18H18N4O3/c1-10-9-14(15-11(2)21-22-16(15)20-10)17(23)19-8-7-12-3-5-13(6-4-12)18(24)25/h3-6,9H,7-8H2,1-2H3,(H,19,23)(H,24,25)(H,20,21,22)
InChIKeyZNKKBVWGOLDLIK-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.25
Rot. Bonds5

About 4-[2-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid

4-[2-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid (PubChem CID 167831231) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-[2-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid
PubChem CID167831231
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name4-[2-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid
SMILESCc1cc(C(=O)NCCc2ccc(C(=O)O)cc2)c2c(C)[nH]nc2n1
InChIInChI=1S/C18H18N4O3/c1-10-9-14(15-11(2)21-22-16(15)20-10)17(23)19-8-7-12-3-5-13(6-4-12)18(24)25/h3-6,9H,7-8H2,1-2H3,(H,19,23)(H,24,25)(H,20,21,22)
InChIKeyZNKKBVWGOLDLIK-UHFFFAOYSA-N
XLogP2.25
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[2-[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]benzoic acid
CID 138042530
N-benzhydryl-3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 70805630
methyl (E)-4-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]but-2-enoate
CID 146105972
4-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]ethyl]benzoic acid
CID 43665789
4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid
CID 120513011
4-[2-[(4-methylthiophene-3-carbonyl)amino]ethyl]benzoic acid
CID 79802947
4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid
CID 103790121
4-[2-[(3,5-dimethylfuran-2-carbonyl)amino]ethyl]benzoic acid
CID 119168767
4-[2-[(2-chlorobenzoyl)amino]ethyl]benzoic acid
CID 43233735
4-[2-[(2,5-difluorobenzoyl)amino]ethyl]benzoic acid
CID 71894222
4,5-dimethyl-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide
CID 110852276
4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyl]benzoic acid
CID 120512999

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid (CID 167831231) is 4-[2-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid is Cc1cc(C(=O)NCCc2ccc(C(=O)O)cc2)c2c(C)[nH]nc2n1.
What is the InChIKey of 4-[2-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is ZNKKBVWGOLDLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-10-9-14(15-11(2)21-22-16(15)20-10)17(23)19-8-7-12-3-5-13(6-4-12)18(24)25/h3-6,9H,7-8H2,1-2H3,(H,19,23)(H,24,25)(H,20,21,22).
What are the key properties of 4-[2-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid?
4-[2-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 338.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 167831231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).