2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid

C23H27N3O3 — CID 10069159

IUPAC2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2cc(C(C)(C)C)nn2-c2c(C)cccc2C)c(C(=O)O)c1
InChIInChI=1S/C23H27N3O3/c1-14-8-7-9-15(2)21(14)26-20(13-19(25-26)23(3,4)5)24-18-11-10-16(29-6)12-17(18)22(27)28/h7-13,24H,1-6H3,(H,27,28)
InChIKeyWYDDJHVVQWLCPB-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.24
Rot. Bonds5

About 2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid

2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (PubChem CID 10069159) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
PubChem CID10069159
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2cc(C(C)(C)C)nn2-c2c(C)cccc2C)c(C(=O)O)c1
InChIInChI=1S/C23H27N3O3/c1-14-8-7-9-15(2)21(14)26-20(13-19(25-26)23(3,4)5)24-18-11-10-16(29-6)12-17(18)22(27)28/h7-13,24H,1-6H3,(H,27,28)
InChIKeyWYDDJHVVQWLCPB-UHFFFAOYSA-N
XLogP5.24
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_G(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (CID 10069159) is 2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is COc1ccc(Nc2cc(C(C)(C)C)nn2-c2c(C)cccc2C)c(C(=O)O)c1.
What is the InChIKey of 2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The InChIKey is WYDDJHVVQWLCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-14-8-7-9-15(2)21(14)26-20(13-19(25-26)23(3,4)5)24-18-11-10-16(29-6)12-17(18)22(27)28/h7-13,24H,1-6H3,(H,27,28).
What are the key properties of 2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid has a molecular weight of 393.49 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 10069159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).