3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one

C20H16N2O3 — CID 123999907

IUPAC3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc1
InChIInChI=1S/C20H16N2O3/c1-13-2-4-14(5-3-13)18(23)8-7-16-11-17(22-21-16)15-6-9-19-20(10-15)25-12-24-19/h2-11H,12H2,1H3,(H,21,22)
InChIKeyPTOMCBUSBAEQIE-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.01
Rot. Bonds4

About 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one

3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 123999907) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID123999907
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc1
InChIInChI=1S/C20H16N2O3/c1-13-2-4-14(5-3-13)18(23)8-7-16-11-17(22-21-16)15-6-9-19-20(10-15)25-12-24-19/h2-11H,12H2,1H3,(H,21,22)
InChIKeyPTOMCBUSBAEQIE-UHFFFAOYSA-N
XLogP4.01
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 123340049
1-(1,3-benzodioxol-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
CID 123331276
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
CID 122414113
[4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium
CID 144798856
(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 122414074
ethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 144798833
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
CID 161142158
(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 122414135
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 75364917
3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
CID 123800370
(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one
CID 122414123
3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
CID 853504

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one (CID 123999907) is 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)C=Cc2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc1.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is PTOMCBUSBAEQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-13-2-4-14(5-3-13)18(23)8-7-16-11-17(22-21-16)15-6-9-19-20(10-15)25-12-24-19/h2-11H,12H2,1H3,(H,21,22).
What are the key properties of 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one?
3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 332.36 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 123999907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).