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

C13H12N2O3 — CID 19617206

IUPAC2-methyl-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyran-4-one
SMILESCc1cc(=O)cc(C(=O)/C=C/c2cnn(C)c2)o1
InChIInChI=1S/C13H12N2O3/c1-9-5-11(16)6-13(18-9)12(17)4-3-10-7-14-15(2)8-10/h3-8H,1-2H3/b4-3+
InChIKeyDSEWNSGAILWLSO-ONEGZZNKSA-N
MW244.25 g/mol
LogP1.58
Rot. Bonds3

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

2-methyl-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyran-4-one (PubChem CID 19617206) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-methyl-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyran-4-one.

Molecular Properties

Compound Name2-methyl-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyran-4-one
PubChem CID19617206
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-methyl-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyran-4-one
SMILESCc1cc(=O)cc(C(=O)/C=C/c2cnn(C)c2)o1
InChIInChI=1S/C13H12N2O3/c1-9-5-11(16)6-13(18-9)12(17)4-3-10-7-14-15(2)8-10/h3-8H,1-2H3/b4-3+
InChIKeyDSEWNSGAILWLSO-ONEGZZNKSA-N
XLogP1.58
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-methyl-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyran-4-one?
The IUPAC name of 2-methyl-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyran-4-one (CID 19617206) is 2-methyl-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyran-4-one.
What is the SMILES notation for 2-methyl-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyran-4-one?
The canonical SMILES for 2-methyl-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyran-4-one is Cc1cc(=O)cc(C(=O)/C=C/c2cnn(C)c2)o1.
What is the InChIKey of 2-methyl-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyran-4-one?
The InChIKey is DSEWNSGAILWLSO-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-9-5-11(16)6-13(18-9)12(17)4-3-10-7-14-15(2)8-10/h3-8H,1-2H3/b4-3+.
What are the key properties of 2-methyl-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyran-4-one?
2-methyl-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyran-4-one has a molecular weight of 244.25 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyran-4-one is sourced from PubChem (CID 19617206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).