(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one

C25H26N2O3 — CID 19567198

IUPAC(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
SMILESC=CCc1ccccc1OCc1cc(/C=C/C(=O)c2cc(C)nn2C)ccc1OC
InChIInChI=1S/C25H26N2O3/c1-5-8-20-9-6-7-10-25(20)30-17-21-16-19(12-14-24(21)29-4)11-13-23(28)22-15-18(2)26-27(22)3/h5-7,9-16H,1,8,17H2,2-4H3/b13-11+
InChIKeyNUUNYKWWSJEWRG-ACCUITESSA-N
MW402.49 g/mol
LogP4.94
Rot. Bonds9

About (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one

(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19567198) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
PubChem CID19567198
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
SMILESC=CCc1ccccc1OCc1cc(/C=C/C(=O)c2cc(C)nn2C)ccc1OC
InChIInChI=1S/C25H26N2O3/c1-5-8-20-9-6-7-10-25(20)30-17-21-16-19(12-14-24(21)29-4)11-13-23(28)22-15-18(2)26-27(22)3/h5-7,9-16H,1,8,17H2,2-4H3/b13-11+
InChIKeyNUUNYKWWSJEWRG-ACCUITESSA-N
XLogP4.94
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19565623
(E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19551244
(E)-1-(4-bromophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19541404
(E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19541221
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19565571
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19544982
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19567196
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19565616
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19563280
(E)-3-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566883
(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543341
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19564957

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one (CID 19567198) is (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one is C=CCc1ccccc1OCc1cc(/C=C/C(=O)c2cc(C)nn2C)ccc1OC.
What is the InChIKey of (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one?
The InChIKey is NUUNYKWWSJEWRG-ACCUITESSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-5-8-20-9-6-7-10-25(20)30-17-21-16-19(12-14-24(21)29-4)11-13-23(28)22-15-18(2)26-27(22)3/h5-7,9-16H,1,8,17H2,2-4H3/b13-11+.
What are the key properties of (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one?
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 402.49 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19567198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).