(E)-3-[2,5-dimethoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one

C20H17FN2O3 — CID 166629108

IUPAC(E)-3-[2,5-dimethoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCOc1cc(-c2cn[nH]c2)c(OC)cc1/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O3/c1-25-19-10-17(15-11-22-23-12-15)20(26-2)9-14(19)5-8-18(24)13-3-6-16(21)7-4-13/h3-12H,1-2H3,(H,22,23)/b8-5+
InChIKeyXUVIOFOIMLGTMJ-VMPITWQZSA-N
MW352.37 g/mol
LogP4.13
Rot. Bonds6

About (E)-3-[2,5-dimethoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one

(E)-3-[2,5-dimethoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 166629108) has the molecular formula C20H17FN2O3 and a molecular weight of 352.37 g/mol. Its IUPAC name is (E)-3-[2,5-dimethoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2,5-dimethoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID166629108
Molecular FormulaC20H17FN2O3
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC Name(E)-3-[2,5-dimethoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCOc1cc(-c2cn[nH]c2)c(OC)cc1/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O3/c1-25-19-10-17(15-11-22-23-12-15)20(26-2)9-14(19)5-8-18(24)13-3-6-16(21)7-4-13/h3-12H,1-2H3,(H,22,23)/b8-5+
InChIKeyXUVIOFOIMLGTMJ-VMPITWQZSA-N
XLogP4.13
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[2,5-dimethoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-fluorophenyl)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

3-methoxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 90354217
N-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 90385099
N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide
CID 118662999
2-fluoro-3-methoxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 118663021
3-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 162670833
(3-(2-hydroxy-5-methoxyphenyl)-1H-pyrazol-4-yl)(m-tolyl)methanone
CID 886383
3-methoxy-N-[(3-methoxyphenyl)methyl]-4-(1H-pyrazol-4-yl)benzamide
CID 85470447
N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-(1H-pyrazol-4-yl)benzamide
CID 90354057
3-methoxy-N-[(2-methoxyphenyl)methyl]-4-(1H-pyrazol-4-yl)benzamide
CID 90354129
2-methoxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 90354143
N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662941
N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)benzamide
CID 118662958

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,5-dimethoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2,5-dimethoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one (CID 166629108) is (E)-3-[2,5-dimethoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2,5-dimethoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2,5-dimethoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one is COc1cc(-c2cn[nH]c2)c(OC)cc1/C=C/C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-3-[2,5-dimethoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is XUVIOFOIMLGTMJ-VMPITWQZSA-N. The full InChI is InChI=1S/C20H17FN2O3/c1-25-19-10-17(15-11-22-23-12-15)20(26-2)9-14(19)5-8-18(24)13-3-6-16(21)7-4-13/h3-12H,1-2H3,(H,22,23)/b8-5+.
What are the key properties of (E)-3-[2,5-dimethoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-3-[2,5-dimethoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 352.37 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-dimethoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 166629108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).