3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one

C20H20N2O3 — CID 4867023

IUPAC3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCc1cc(C)cc(OCc2ccc(C=CC(=O)c3ccnn3C)o2)c1
InChIInChI=1S/C20H20N2O3/c1-14-10-15(2)12-18(11-14)24-13-17-5-4-16(25-17)6-7-20(23)19-8-9-21-22(19)3/h4-12H,13H2,1-3H3
InChIKeyJIEUQGVJWFLLAC-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.11
Rot. Bonds6

About 3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one

3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 4867023) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID4867023
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCc1cc(C)cc(OCc2ccc(C=CC(=O)c3ccnn3C)o2)c1
InChIInChI=1S/C20H20N2O3/c1-14-10-15(2)12-18(11-14)24-13-17-5-4-16(25-17)6-7-20(23)19-8-9-21-22(19)3/h4-12H,13H2,1-3H3
InChIKeyJIEUQGVJWFLLAC-UHFFFAOYSA-N
XLogP4.11
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.11
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

(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 6311245
(E)-1-(2-methylpyrazol-3-yl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 6211631
(E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-enamide
CID 170877481
(Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19580648
(E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553184
(E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19558531
(Z)-1-cyclopropyl-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19581037
1-cyclopropyl-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 4776110
(E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 6221516
(E)-3-[5-(phenoxymethyl)furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567656
(Z)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 17021817
3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 4867088

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of 3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one (CID 4867023) is 3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for 3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one is Cc1cc(C)cc(OCc2ccc(C=CC(=O)c3ccnn3C)o2)c1.
What is the InChIKey of 3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is JIEUQGVJWFLLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-14-10-15(2)12-18(11-14)24-13-17-5-4-16(25-17)6-7-20(23)19-8-9-21-22(19)3/h4-12H,13H2,1-3H3.
What are the key properties of 3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 336.39 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 4867023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).