(E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one

C16H16N2O3 — CID 6311565

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)c(C)n1
InChIInChI=1S/C16H16N2O3/c1-3-18-9-13(11(2)17-18)4-6-14(19)12-5-7-15-16(8-12)21-10-20-15/h4-9H,3,10H2,1-2H3/b6-4+
InChIKeyWAJJUUJVHBDXEA-GQCTYLIASA-N
MW284.32 g/mol
LogP2.84
Rot. Bonds4

About (E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one

(E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 6311565) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID6311565
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)c(C)n1
InChIInChI=1S/C16H16N2O3/c1-3-18-9-13(11(2)17-18)4-6-14(19)12-5-7-15-16(8-12)21-10-20-15/h4-9H,3,10H2,1-2H3/b6-4+
InChIKeyWAJJUUJVHBDXEA-GQCTYLIASA-N
XLogP2.84
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.84
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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Related Compounds

N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5412249
(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 17129313
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775869
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 75364917
(E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 8858500
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 8858417
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methylpyrazole-4-carboxamide
CID 35763955
(E)-1-(1,3-benzodioxol-5-yl)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19568986
(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 5345192
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 6157122
(E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19559414

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one (CID 6311565) is (E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one is CCn1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)c(C)n1.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is WAJJUUJVHBDXEA-GQCTYLIASA-N. The full InChI is InChI=1S/C16H16N2O3/c1-3-18-9-13(11(2)17-18)4-6-14(19)12-5-7-15-16(8-12)21-10-20-15/h4-9H,3,10H2,1-2H3/b6-4+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 284.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 6311565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).