2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid

C21H21N3O4 — CID 11516424

IUPAC2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid
SMILESCc1c(CC(C)C(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cc1
InChIInChI=1S/C21H21N3O4/c1-13(20(26)23-19-6-4-3-5-18(19)21(27)28)11-15-12-22-24(14(15)2)16-7-9-17(25)10-8-16/h3-10,12-13,25H,11H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyXUZKZJUMJQXACN-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.40
Rot. Bonds6

About 2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid

2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid (PubChem CID 11516424) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid
PubChem CID11516424
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid
SMILESCc1c(CC(C)C(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cc1
InChIInChI=1S/C21H21N3O4/c1-13(20(26)23-19-6-4-3-5-18(19)21(27)28)11-15-12-22-24(14(15)2)16-7-9-17(25)10-8-16/h3-10,12-13,25H,11H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyXUZKZJUMJQXACN-UHFFFAOYSA-N
XLogP3.40
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid (CID 11516424) is 2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid is Cc1c(CC(C)C(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cc1.
What is the InChIKey of 2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid?
The InChIKey is XUZKZJUMJQXACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13(20(26)23-19-6-4-3-5-18(19)21(27)28)11-15-12-22-24(14(15)2)16-7-9-17(25)10-8-16/h3-10,12-13,25H,11H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid?
2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid has a molecular weight of 379.42 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 11516424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).