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

C20H19N3O4 — CID 24741307

IUPAC2-[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid
SMILESCc1c(CCC(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cc1
InChIInChI=1S/C20H19N3O4/c1-13-14(12-21-23(13)15-7-9-16(24)10-8-15)6-11-19(25)22-18-5-3-2-4-17(18)20(26)27/h2-5,7-10,12,24H,6,11H2,1H3,(H,22,25)(H,26,27)
InChIKeyJKDSYBSOELYDQY-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.16
Rot. Bonds6

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

2-[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid (PubChem CID 24741307) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid
PubChem CID24741307
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name2-[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid
SMILESCc1c(CCC(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cc1
InChIInChI=1S/C20H19N3O4/c1-13-14(12-21-23(13)15-7-9-16(24)10-8-15)6-11-19(25)22-18-5-3-2-4-17(18)20(26)27/h2-5,7-10,12,24H,6,11H2,1H3,(H,22,25)(H,26,27)
InChIKeyJKDSYBSOELYDQY-UHFFFAOYSA-N
XLogP3.16
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.16
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]propanoylamino]benzoic acid?
The IUPAC name of 2-[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid (CID 24741307) is 2-[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid is Cc1c(CCC(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cc1.
What is the InChIKey of 2-[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid?
The InChIKey is JKDSYBSOELYDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13-14(12-21-23(13)15-7-9-16(24)10-8-15)6-11-19(25)22-18-5-3-2-4-17(18)20(26)27/h2-5,7-10,12,24H,6,11H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 2-[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid?
2-[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid has a molecular weight of 365.39 g/mol, XLogP of 3.16, 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]propanoylamino]benzoic acid is sourced from PubChem (CID 24741307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).