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

C20H20N4O4 — CID 46890199

IUPAC2-[[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid
SMILESCc1c(CC(C)C(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cn1
InChIInChI=1S/C20H20N4O4/c1-12(19(26)23-17-6-4-3-5-16(17)20(27)28)9-14-10-22-24(13(14)2)18-8-7-15(25)11-21-18/h3-8,10-12,25H,9H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyXNVDEFZPGYQNLQ-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.80
Rot. Bonds6

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

2-[[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid (PubChem CID 46890199) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-[[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid
PubChem CID46890199
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name2-[[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid
SMILESCc1c(CC(C)C(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cn1
InChIInChI=1S/C20H20N4O4/c1-12(19(26)23-17-6-4-3-5-16(17)20(27)28)9-14-10-22-24(13(14)2)18-8-7-15(25)11-21-18/h3-8,10-12,25H,9H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyXNVDEFZPGYQNLQ-UHFFFAOYSA-N
XLogP2.80
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-{3-[1-(5-hydroxypyridin-2-yl)-1H-pyrazol-3-yl]propanamido}benzoic acid
CID 24741310
2-(3-(1-(5-hydroxypyridin-2-yl)-1H-pyrazol-4-yl)propanamido)cyclohex-1-enecarboxylicacid
CID 15986936
2-[[3-[1-(5-Hydroxy-2-pyridinyl)pyrazol-3-yl]-2-methylpropanoyl]amino]benzoic acid
CID 46890197
2-[3-[1-(5-Hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid
CID 46890198
2-[3-[1-(5-Hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]cyclohexene-1-carboxylic acid
CID 46890237
2-[[3-[1-(5-Hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid
CID 46890238
2-[[3-[1-(5-Hydroxy-2-pyridinyl)pyrazol-4-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid
CID 46890239
2-[3-[1-(5-Hydroxy-2-pyridinyl)pyrazol-3-yl]propanoylamino]cyclohexene-1-carboxylic acid
CID 46890240
2-[[3-[1-(5-Hydroxy-2-pyridinyl)pyrazol-3-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid
CID 46890272
(4R)-2-(3-(1-(5-hydroxypyridin-2-yl)-1H-pyrazol-3-yl)-2-methylpropanamido)-4-methylcyclohex-1-enecarboxylic acid
CID 46890274
2-[[3-[1-(5-Hydroxy-2-pyridinyl)pyrazol-3-yl]-2-methylpropanoyl]amino]-4-propylcyclohexene-1-carboxylic acid
CID 46890275
4-(3-Fluorophenyl)-2-[[3-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid
CID 46890276

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid (CID 46890199) is 2-[[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid is Cc1c(CC(C)C(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cn1.
What is the InChIKey of 2-[[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid?
The InChIKey is XNVDEFZPGYQNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-12(19(26)23-17-6-4-3-5-16(17)20(27)28)9-14-10-22-24(13(14)2)18-8-7-15(25)11-21-18/h3-8,10-12,25H,9H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 2-[[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid?
2-[[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid has a molecular weight of 380.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 46890199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).