4-hydroxy-6-methyl-3-[(E)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]pyran-2-one

C18H14N2O4 — CID 135621894

IUPAC4-hydroxy-6-methyl-3-[(E)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2cn[nH]c2-c2ccccc2)c(=O)o1
InChIInChI=1S/C18H14N2O4/c1-11-9-15(22)16(18(23)24-11)14(21)8-7-13-10-19-20-17(13)12-5-3-2-4-6-12/h2-10,22H,1H3,(H,19,20)/b8-7+
InChIKeyJPZMTECSIIUTDM-BQYQJAHWSA-N
MW322.32 g/mol
LogP2.94
Rot. Bonds4

About 4-hydroxy-6-methyl-3-[(E)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]pyran-2-one

4-hydroxy-6-methyl-3-[(E)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]pyran-2-one (PubChem CID 135621894) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]pyran-2-one
PubChem CID135621894
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name4-hydroxy-6-methyl-3-[(E)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2cn[nH]c2-c2ccccc2)c(=O)o1
InChIInChI=1S/C18H14N2O4/c1-11-9-15(22)16(18(23)24-11)14(21)8-7-13-10-19-20-17(13)12-5-3-2-4-6-12/h2-10,22H,1H3,(H,19,20)/b8-7+
InChIKeyJPZMTECSIIUTDM-BQYQJAHWSA-N
XLogP2.94
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.94
H-Bond Donors ≤ 52
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 4-hydroxy-6-methyl-3-[(E)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]pyran-2-one (CID 135621894) is 4-hydroxy-6-methyl-3-[(E)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(E)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(E)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]pyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2cn[nH]c2-c2ccccc2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]pyran-2-one?
The InChIKey is JPZMTECSIIUTDM-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-11-9-15(22)16(18(23)24-11)14(21)8-7-13-10-19-20-17(13)12-5-3-2-4-6-12/h2-10,22H,1H3,(H,19,20)/b8-7+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]pyran-2-one has a molecular weight of 322.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(E)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]pyran-2-one is sourced from PubChem (CID 135621894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).