4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoic acid

C25H19FN4O3 — CID 118937066

IUPAC4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(Cc1ccccc1)nn2-c1ccc(C(=O)O)cc1F
InChIInChI=1S/C25H19FN4O3/c1-14-23(15(2)33-29-14)18-11-19-21(10-16-6-4-3-5-7-16)28-30(24(19)27-13-18)22-9-8-17(25(31)32)12-20(22)26/h3-9,11-13H,10H2,1-2H3,(H,31,32)
InChIKeyIFWJPZYUURYXPM-UHFFFAOYSA-N
MW442.45 g/mol
LogP5.12
Rot. Bonds5

About 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoic acid

4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoic acid (PubChem CID 118937066) has the molecular formula C25H19FN4O3 and a molecular weight of 442.45 g/mol. Its IUPAC name is 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoic acid
PubChem CID118937066
Molecular FormulaC25H19FN4O3
Molecular Weight442.45 g/mol
Exact Mass442.14
IUPAC Name4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(Cc1ccccc1)nn2-c1ccc(C(=O)O)cc1F
InChIInChI=1S/C25H19FN4O3/c1-14-23(15(2)33-29-14)18-11-19-21(10-16-6-4-3-5-7-16)28-30(24(19)27-13-18)22-9-8-17(25(31)32)12-20(22)26/h3-9,11-13H,10H2,1-2H3,(H,31,32)
InChIKeyIFWJPZYUURYXPM-UHFFFAOYSA-N
XLogP5.12
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[2-[(5-Cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225451
2-[1-[2-[(5-Cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225497
(2-hydroxyphenyl)(3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 1211941
(5-fluoro-2-hydroxyphenyl)(3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 4884005
3,5-Dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]isoxazole
CID 3011485
2-[1-[2-[(3,5-Dicyclopropyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225804
2-[1-[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225937
3-[5-(4-Fluorophenyl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126592018
3-(5-Benzyl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126592021
3-(5-Phenyl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126592031
3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134190209
3-pentan-2-yl-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134190218

Frequently Asked Questions

What is the IUPAC name of 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoic acid (CID 118937066) is 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoic acid is Cc1noc(C)c1-c1cnc2c(c1)c(Cc1ccccc1)nn2-c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoic acid?
The InChIKey is IFWJPZYUURYXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3/c1-14-23(15(2)33-29-14)18-11-19-21(10-16-6-4-3-5-7-16)28-30(24(19)27-13-18)22-9-8-17(25(31)32)12-20(22)26/h3-9,11-13H,10H2,1-2H3,(H,31,32).
What are the key properties of 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoic acid?
4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoic acid has a molecular weight of 442.45 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 118937066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).