3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one

C21H19FN2O2 — CID 76871107

IUPAC3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
SMILESCCOc1cccc(C=CC(=O)c2cnn(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C21H19FN2O2/c1-3-26-19-6-4-5-16(13-19)7-12-21(25)20-14-23-24(15(20)2)18-10-8-17(22)9-11-18/h4-14H,3H2,1-2H3
InChIKeyAWNVLQBBHJJJRF-UHFFFAOYSA-N
MW350.39 g/mol
LogP4.61
Rot. Bonds6

About 3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one

3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 76871107) has the molecular formula C21H19FN2O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
PubChem CID76871107
Molecular FormulaC21H19FN2O2
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Name3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
SMILESCCOc1cccc(C=CC(=O)c2cnn(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C21H19FN2O2/c1-3-26-19-6-4-5-16(13-19)7-12-21(25)20-14-23-24(15(20)2)18-10-8-17(22)9-11-18/h4-14H,3H2,1-2H3
InChIKeyAWNVLQBBHJJJRF-UHFFFAOYSA-N
XLogP4.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369361
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48836972
(E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 60592039
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 60591843
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 60591906
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 60591909
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 48837001
3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 76871089
1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76871047
(E)-3-(3-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78889146
(E)-3-(4-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 31247775
1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82086071

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of 3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one (CID 76871107) is 3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one is CCOc1cccc(C=CC(=O)c2cnn(-c3ccc(F)cc3)c2C)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is AWNVLQBBHJJJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2/c1-3-26-19-6-4-5-16(13-19)7-12-21(25)20-14-23-24(15(20)2)18-10-8-17(22)9-11-18/h4-14H,3H2,1-2H3.
What are the key properties of 3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one?
3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 350.39 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 76871107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).