2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

C29H30FN3O5 — CID 90644396

IUPAC2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(F)cc1
InChIInChI=1S/C29H30FN3O5/c1-37-24-4-3-5-25(38-2)26(24)23-15-22(32-33(23)21-8-6-20(30)7-9-21)27(34)31-29(28(35)36)18-11-16-10-17(13-18)14-19(29)12-16/h3-9,15-19H,10-14H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyLZOKORVTSZMSAL-UHFFFAOYSA-N
MW519.57 g/mol
LogP4.70
Rot. Bonds7

About 2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 90644396) has the molecular formula C29H30FN3O5 and a molecular weight of 519.57 g/mol. Its IUPAC name is 2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID90644396
Molecular FormulaC29H30FN3O5
Molecular Weight519.57 g/mol
Exact Mass519.22
IUPAC Name2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(F)cc1
InChIInChI=1S/C29H30FN3O5/c1-37-24-4-3-5-25(38-2)26(24)23-15-22(32-33(23)21-8-6-20(30)7-9-21)27(34)31-29(28(35)36)18-11-16-10-17(13-18)14-19(29)12-16/h3-9,15-19H,10-14H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyLZOKORVTSZMSAL-UHFFFAOYSA-N
XLogP4.70
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
The IUPAC name of 2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (CID 90644396) is 2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid.
What is the SMILES notation for 2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
The canonical SMILES for 2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid is COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(F)cc1.
What is the InChIKey of 2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is LZOKORVTSZMSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O5/c1-37-24-4-3-5-25(38-2)26(24)23-15-22(32-33(23)21-8-6-20(30)7-9-21)27(34)31-29(28(35)36)18-11-16-10-17(13-18)14-19(29)12-16/h3-9,15-19H,10-14H2,1-2H3,(H,31,34)(H,35,36).
What are the key properties of 2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 519.57 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 90644396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).