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

C19H22N4O4 — CID 46890237

IUPAC2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]cyclohexene-1-carboxylic acid
SMILESCc1c(CCC(=O)NC2=C(C(=O)O)CCCC2)cnn1-c1ccc(O)cn1
InChIInChI=1S/C19H22N4O4/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/h7-8,10-11,24H,2-6,9H2,1H3,(H,22,25)(H,26,27)
InChIKeyBHCQOIZYOBQROQ-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.24
Rot. Bonds6

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

2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]cyclohexene-1-carboxylic acid (PubChem CID 46890237) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]cyclohexene-1-carboxylic acid
PubChem CID46890237
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]cyclohexene-1-carboxylic acid
SMILESCc1c(CCC(=O)NC2=C(C(=O)O)CCCC2)cnn1-c1ccc(O)cn1
InChIInChI=1S/C19H22N4O4/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/h7-8,10-11,24H,2-6,9H2,1H3,(H,22,25)(H,26,27)
InChIKeyBHCQOIZYOBQROQ-UHFFFAOYSA-N
XLogP2.24
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]cyclohexene-1-carboxylic acid (CID 46890237) is 2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]cyclohexene-1-carboxylic acid is Cc1c(CCC(=O)NC2=C(C(=O)O)CCCC2)cnn1-c1ccc(O)cn1.
What is the InChIKey of 2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]cyclohexene-1-carboxylic acid?
The InChIKey is BHCQOIZYOBQROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/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/h7-8,10-11,24H,2-6,9H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]cyclohexene-1-carboxylic acid?
2-[3-[1-(5-hydroxy-2-pyridinyl)-5-methylpyrazol-4-yl]propanoylamino]cyclohexene-1-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 2.24, 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]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 46890237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).