[(E)-3-phenylprop-2-enyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate

C17H18N2O3 — CID 46645574

IUPAC[(E)-3-phenylprop-2-enyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1C(=O)C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C17H18N2O3/c1-12-15(13(2)19(3)18-12)16(20)17(21)22-11-7-10-14-8-5-4-6-9-14/h4-10H,11H2,1-3H3/b10-7+
InChIKeyYSOKRJVMBADPDQ-JXMROGBWSA-N
MW298.34 g/mol
LogP2.48
Rot. Bonds5

About [(E)-3-phenylprop-2-enyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate

[(E)-3-phenylprop-2-enyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate (PubChem CID 46645574) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
PubChem CID46645574
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name[(E)-3-phenylprop-2-enyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1C(=O)C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C17H18N2O3/c1-12-15(13(2)19(3)18-12)16(20)17(21)22-11-7-10-14-8-5-4-6-9-14/h4-10H,11H2,1-3H3/b10-7+
InChIKeyYSOKRJVMBADPDQ-JXMROGBWSA-N
XLogP2.48
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-2-enoic acid;3-phenylprop-2-enyl 2-methylprop-2-enoate
CID 137350549
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 17498856
[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 33222733
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
[2-(4-nitroanilino)-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 38849963
3-phenylprop-2-enyl 2-(chloromethyl)prop-2-enoate
CID 57238060
[(E)-3-phenylprop-2-enyl] 2-methylbenzoate
CID 15365126
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
[(E)-3-phenylprop-2-enyl] (E)-but-2-enoate
CID 20693228
N-benzyl-2-oxo-N-phenyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 52554768

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate (CID 46645574) is [(E)-3-phenylprop-2-enyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate is Cc1nn(C)c(C)c1C(=O)C(=O)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The InChIKey is YSOKRJVMBADPDQ-JXMROGBWSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-15(13(2)19(3)18-12)16(20)17(21)22-11-7-10-14-8-5-4-6-9-14/h4-10H,11H2,1-3H3/b10-7+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
[(E)-3-phenylprop-2-enyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate has a molecular weight of 298.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate is sourced from PubChem (CID 46645574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).