(E)-1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one

C20H20N2O3 — CID 19556544

IUPAC(E)-1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCc1ccccc1OCc1ccc(/C=C/C(=O)c2cn(C)nc2C)o1
InChIInChI=1S/C20H20N2O3/c1-14-6-4-5-7-20(14)24-13-17-9-8-16(25-17)10-11-19(23)18-12-22(3)21-15(18)2/h4-12H,13H2,1-3H3/b11-10+
InChIKeyIVBGBASNMSPBKI-ZHACJKMWSA-N
MW336.39 g/mol
LogP4.11
Rot. Bonds6

About (E)-1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19556544) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (E)-1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19556544
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(E)-1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCc1ccccc1OCc1ccc(/C=C/C(=O)c2cn(C)nc2C)o1
InChIInChI=1S/C20H20N2O3/c1-14-6-4-5-7-20(14)24-13-17-9-8-16(25-17)10-11-19(23)18-12-22(3)21-15(18)2/h4-12H,13H2,1-3H3/b11-10+
InChIKeyIVBGBASNMSPBKI-ZHACJKMWSA-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-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556556
1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 4867077
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19567338
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19556906
3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 4867170
(Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19580767
(E)-3-[5-(phenoxymethyl)furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567656
(E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556538
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553161
(E)-3-[2-(difluoromethoxy)phenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556546
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one
CID 19558594
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19565021

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19556544) is (E)-1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one is Cc1ccccc1OCc1ccc(/C=C/C(=O)c2cn(C)nc2C)o1.
What is the InChIKey of (E)-1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is IVBGBASNMSPBKI-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-14-6-4-5-7-20(14)24-13-17-9-8-16(25-17)10-11-19(23)18-12-22(3)21-15(18)2/h4-12H,13H2,1-3H3/b11-10+.
What are the key properties of (E)-1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(2-methylphenoxy)methyl]furan-2-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 (E)-1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19556544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).