4-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-oxobutanamide

C22H22FN3O3 — CID 112805758

IUPAC4-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)Nc2cc(C)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H22FN3O3/c1-3-29-19-10-4-16(5-11-19)20(27)12-13-22(28)24-21-14-15(2)25-26(21)18-8-6-17(23)7-9-18/h4-11,14H,3,12-13H2,1-2H3,(H,24,28)
InChIKeyQXRQOUKPLFREFB-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.32
Rot. Bonds8

About 4-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-oxobutanamide

4-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-oxobutanamide (PubChem CID 112805758) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-oxobutanamide
PubChem CID112805758
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name4-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)Nc2cc(C)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H22FN3O3/c1-3-29-19-10-4-16(5-11-19)20(27)12-13-22(28)24-21-14-15(2)25-26(21)18-8-6-17(23)7-9-18/h4-11,14H,3,12-13H2,1-2H3,(H,24,28)
InChIKeyQXRQOUKPLFREFB-UHFFFAOYSA-N
XLogP4.32
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 41285441
3-ethoxy-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]benzamide
CID 112845051
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 42001529
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-naphthalen-2-yloxyacetamide
CID 35534820
2-[(4-ethoxyphenyl)methyl-methylamino]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 8695024
2-ethoxy-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]benzamide
CID 35534339
3-(2,3-dimethylphenoxy)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]propanamide
CID 112816929
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-phenoxypropanoate
CID 24570195
7-amino-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]heptanamide;hydrochloride
CID 119680110
4-(difluoromethoxy)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]benzamide
CID 112805768
4-chloro-N-[4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-4-oxobutyl]benzamide
CID 112805744
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-methylbutanamide
CID 45153613

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-oxobutanamide?
The IUPAC name of 4-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-oxobutanamide (CID 112805758) is 4-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-oxobutanamide?
The canonical SMILES for 4-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-oxobutanamide is CCOc1ccc(C(=O)CCC(=O)Nc2cc(C)nn2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-oxobutanamide?
The InChIKey is QXRQOUKPLFREFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-3-29-19-10-4-16(5-11-19)20(27)12-13-22(28)24-21-14-15(2)25-26(21)18-8-6-17(23)7-9-18/h4-11,14H,3,12-13H2,1-2H3,(H,24,28).
What are the key properties of 4-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-oxobutanamide?
4-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-oxobutanamide has a molecular weight of 395.43 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-oxobutanamide is sourced from PubChem (CID 112805758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).