3-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione

C19H16N2O4 — CID 75365038

IUPAC3-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)C(C(=O)/C=C/c2cnn(Cc3ccccc3)c2)C(=O)O1
InChIInChI=1S/C19H16N2O4/c1-13-9-17(23)18(19(24)25-13)16(22)8-7-15-10-20-21(12-15)11-14-5-3-2-4-6-14/h2-10,12,18H,11H2,1H3/b8-7+
InChIKeyUGYBOUFCZMJYNG-BQYQJAHWSA-N
MW336.35 g/mol
LogP2.16
Rot. Bonds5

About 3-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione

3-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione (PubChem CID 75365038) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione.

Molecular Properties

Compound Name3-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione
PubChem CID75365038
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name3-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)C(C(=O)/C=C/c2cnn(Cc3ccccc3)c2)C(=O)O1
InChIInChI=1S/C19H16N2O4/c1-13-9-17(23)18(19(24)25-13)16(22)8-7-15-10-20-21(12-15)11-14-5-3-2-4-6-14/h2-10,12,18H,11H2,1H3/b8-7+
InChIKeyUGYBOUFCZMJYNG-BQYQJAHWSA-N
XLogP2.16
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The IUPAC name of 3-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione (CID 75365038) is 3-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione.
What is the SMILES notation for 3-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The canonical SMILES for 3-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione is CC1=CC(=O)C(C(=O)/C=C/c2cnn(Cc3ccccc3)c2)C(=O)O1.
What is the InChIKey of 3-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The InChIKey is UGYBOUFCZMJYNG-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-13-9-17(23)18(19(24)25-13)16(22)8-7-15-10-20-21(12-15)11-14-5-3-2-4-6-14/h2-10,12,18H,11H2,1H3/b8-7+.
What are the key properties of 3-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione?
3-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione has a molecular weight of 336.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione is sourced from PubChem (CID 75365038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).