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

C23H21F3N2O3 — CID 19563164

IUPAC(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cnn(C)c2C)cc1COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N2O3/c1-15-20(13-27-28(15)2)21(29)9-7-16-8-10-22(30-3)17(11-16)14-31-19-6-4-5-18(12-19)23(24,25)26/h4-13H,14H2,1-3H3/b9-7+
InChIKeyQSTBTHRHQWRICG-VQHVLOKHSA-N
MW430.43 g/mol
LogP5.23
Rot. Bonds7

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

(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one (PubChem CID 19563164) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is (E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one
PubChem CID19563164
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cnn(C)c2C)cc1COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N2O3/c1-15-20(13-27-28(15)2)21(29)9-7-16-8-10-22(30-3)17(11-16)14-31-19-6-4-5-18(12-19)23(24,25)26/h4-13H,14H2,1-3H3/b9-7+
InChIKeyQSTBTHRHQWRICG-VQHVLOKHSA-N
XLogP5.23
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19563280
(E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one
CID 19543466
(E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570963
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19563110
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19563093
4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]benzaldehyde
CID 842707
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19540858
(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540902
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19563214
(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543341
(E)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543208
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566973

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one (CID 19563164) is (E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cnn(C)c2C)cc1COc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one?
The InChIKey is QSTBTHRHQWRICG-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c1-15-20(13-27-28(15)2)21(29)9-7-16-8-10-22(30-3)17(11-16)14-31-19-6-4-5-18(12-19)23(24,25)26/h4-13H,14H2,1-3H3/b9-7+.
What are the key properties of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one?
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one has a molecular weight of 430.43 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19563164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).