4-hydroxy-6-methyl-3-[(E)-3-(1-propylpyrazol-4-yl)prop-2-enoyl]pyran-2-one

C15H16N2O4 — CID 135633329

IUPAC4-hydroxy-6-methyl-3-[(E)-3-(1-propylpyrazol-4-yl)prop-2-enoyl]pyran-2-one
SMILESCCCn1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cn1
InChIInChI=1S/C15H16N2O4/c1-3-6-17-9-11(8-16-17)4-5-12(18)14-13(19)7-10(2)21-15(14)20/h4-5,7-9,19H,3,6H2,1-2H3/b5-4+
InChIKeyYCGJEJAZHJCSMD-SNAWJCMRSA-N
MW288.30 g/mol
LogP2.16
Rot. Bonds5

About 4-hydroxy-6-methyl-3-[(E)-3-(1-propylpyrazol-4-yl)prop-2-enoyl]pyran-2-one

4-hydroxy-6-methyl-3-[(E)-3-(1-propylpyrazol-4-yl)prop-2-enoyl]pyran-2-one (PubChem CID 135633329) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-3-(1-propylpyrazol-4-yl)prop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-3-(1-propylpyrazol-4-yl)prop-2-enoyl]pyran-2-one
PubChem CID135633329
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-hydroxy-6-methyl-3-[(E)-3-(1-propylpyrazol-4-yl)prop-2-enoyl]pyran-2-one
SMILESCCCn1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cn1
InChIInChI=1S/C15H16N2O4/c1-3-6-17-9-11(8-16-17)4-5-12(18)14-13(19)7-10(2)21-15(14)20/h4-5,7-9,19H,3,6H2,1-2H3/b5-4+
InChIKeyYCGJEJAZHJCSMD-SNAWJCMRSA-N
XLogP2.16
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-(1-propylpyrazol-4-yl)prop-2-enoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-(1-propylpyrazol-4-yl)prop-2-enoyl]pyran-2-one (CID 135633329) is 4-hydroxy-6-methyl-3-[(E)-3-(1-propylpyrazol-4-yl)prop-2-enoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(E)-3-(1-propylpyrazol-4-yl)prop-2-enoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(E)-3-(1-propylpyrazol-4-yl)prop-2-enoyl]pyran-2-one is CCCn1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cn1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-3-(1-propylpyrazol-4-yl)prop-2-enoyl]pyran-2-one?
The InChIKey is YCGJEJAZHJCSMD-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-3-6-17-9-11(8-16-17)4-5-12(18)14-13(19)7-10(2)21-15(14)20/h4-5,7-9,19H,3,6H2,1-2H3/b5-4+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-3-(1-propylpyrazol-4-yl)prop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-3-(1-propylpyrazol-4-yl)prop-2-enoyl]pyran-2-one has a molecular weight of 288.30 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(E)-3-(1-propylpyrazol-4-yl)prop-2-enoyl]pyran-2-one is sourced from PubChem (CID 135633329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).