ethyl 3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoate

C28H27FN2O3 — CID 14871160

IUPACethyl 3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(F)cc1)c1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C28H27FN2O3/c1-4-34-28(32)17-25(20-9-11-22(29)12-10-20)26-18-27(21-7-5-19(2)6-8-21)31(30-26)23-13-15-24(33-3)16-14-23/h5-16,18,25H,4,17H2,1-3H3
InChIKeyLYBRGXWQLJPILI-UHFFFAOYSA-N
MW458.53 g/mol
LogP6.08
Rot. Bonds8

About ethyl 3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoate

ethyl 3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoate (PubChem CID 14871160) has the molecular formula C28H27FN2O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoate
PubChem CID14871160
Molecular FormulaC28H27FN2O3
Molecular Weight458.53 g/mol
Exact Mass458.20
IUPAC Nameethyl 3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(F)cc1)c1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C28H27FN2O3/c1-4-34-28(32)17-25(20-9-11-22(29)12-10-20)26-18-27(21-7-5-19(2)6-8-21)31(30-26)23-13-15-24(33-3)16-14-23/h5-16,18,25H,4,17H2,1-3H3
InChIKeyLYBRGXWQLJPILI-UHFFFAOYSA-N
XLogP6.08
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (E)-3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate
CID 14871132
ethyl 2-[5-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]oxyacetate
CID 46901523
ethyl (E)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate
CID 14871154
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoate
CID 11222871
[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]methanamine
CID 82072095
[4-[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]phenyl]methanamine;hydrochloride
CID 21090936
1-(4-fluorophenyl)-3-methoxy-5-(4-methylphenyl)pyrazole
CID 174579266
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl] acetate
CID 150185883
ethyl (E)-3-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate
CID 14871149
3-methoxy-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazole
CID 173202359

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoate (CID 14871160) is ethyl 3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoate is CCOC(=O)CC(c1ccc(F)cc1)c1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoate?
The InChIKey is LYBRGXWQLJPILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3/c1-4-34-28(32)17-25(20-9-11-22(29)12-10-20)26-18-27(21-7-5-19(2)6-8-21)31(30-26)23-13-15-24(33-3)16-14-23/h5-16,18,25H,4,17H2,1-3H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoate?
ethyl 3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoate has a molecular weight of 458.53 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoate is sourced from PubChem (CID 14871160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).