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

C19H18N4O4 — CID 46890198

IUPAC2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid
SMILESCc1c(CCC(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cn1
InChIInChI=1S/C19H18N4O4/c1-12-13(10-21-23(12)17-8-7-14(24)11-20-17)6-9-18(25)22-16-5-3-2-4-15(16)19(26)27/h2-5,7-8,10-11,24H,6,9H2,1H3,(H,22,25)(H,26,27)
InChIKeyKJDBKYUMMLVJEK-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.55
Rot. Bonds6

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

2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid (PubChem CID 46890198) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid
PubChem CID46890198
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid
SMILESCc1c(CCC(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cn1
InChIInChI=1S/C19H18N4O4/c1-12-13(10-21-23(12)17-8-7-14(24)11-20-17)6-9-18(25)22-16-5-3-2-4-15(16)19(26)27/h2-5,7-8,10-11,24H,6,9H2,1H3,(H,22,25)(H,26,27)
InChIKeyKJDBKYUMMLVJEK-UHFFFAOYSA-N
XLogP2.55
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-({2-[(2-Hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647250
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]-2-methylpropanoyl]amino]benzoic acid
CID 46890199
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid?
The IUPAC name of 2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid (CID 46890198) is 2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid is Cc1c(CCC(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cn1.
What is the InChIKey of 2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid?
The InChIKey is KJDBKYUMMLVJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-12-13(10-21-23(12)17-8-7-14(24)11-20-17)6-9-18(25)22-16-5-3-2-4-15(16)19(26)27/h2-5,7-8,10-11,24H,6,9H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid?
2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]benzoic acid has a molecular weight of 366.38 g/mol, XLogP of 2.55, 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]propanoylamino]benzoic acid is sourced from PubChem (CID 46890198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).