ethyl 3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-fluoro-2-(3-methylphenyl)propanoate

C28H25Cl2FN2O3 — CID 69200219

IUPACethyl 3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-fluoro-2-(3-methylphenyl)propanoate
SMILESCCOC(=O)C(F)(Cc1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(OC)cc2)n1)c1cccc(C)c1
InChIInChI=1S/C28H25Cl2FN2O3/c1-4-36-27(34)28(31,20-7-5-6-18(2)14-20)17-21-16-26(19-8-13-24(29)25(30)15-19)33(32-21)22-9-11-23(35-3)12-10-22/h5-16H,4,17H2,1-3H3
InChIKeyXLBVBOWOJFYNEJ-UHFFFAOYSA-N
MW527.42 g/mol
LogP7.13
Rot. Bonds8

About ethyl 3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-fluoro-2-(3-methylphenyl)propanoate

ethyl 3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-fluoro-2-(3-methylphenyl)propanoate (PubChem CID 69200219) has the molecular formula C28H25Cl2FN2O3 and a molecular weight of 527.42 g/mol. Its IUPAC name is ethyl 3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-fluoro-2-(3-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-fluoro-2-(3-methylphenyl)propanoate
PubChem CID69200219
Molecular FormulaC28H25Cl2FN2O3
Molecular Weight527.42 g/mol
Exact Mass526.12
IUPAC Nameethyl 3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-fluoro-2-(3-methylphenyl)propanoate
SMILESCCOC(=O)C(F)(Cc1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(OC)cc2)n1)c1cccc(C)c1
InChIInChI=1S/C28H25Cl2FN2O3/c1-4-36-27(34)28(31,20-7-5-6-18(2)14-20)17-21-16-26(19-8-13-24(29)25(30)15-19)33(32-21)22-9-11-23(35-3)12-10-22/h5-16H,4,17H2,1-3H3
InChIKeyXLBVBOWOJFYNEJ-UHFFFAOYSA-N
XLogP7.13
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium
CID 147689393
(E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid
CID 22171026
methyl (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoate
CID 68876040
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
5-[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propyl]sulfanyl-1H-1,2,4-triazole
CID 22171087
[1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82071935
3-[(3-methylphenoxy)methyl]-1,5-bis[4-(trifluoromethoxy)phenyl]pyrazole
CID 141151504
ethyl 3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoate
CID 14871160
5-[2-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)ethyl]-2H-tetrazole
CID 142672990
(E)-2-(3-chlorophenyl)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]prop-2-enoic acid
CID 22171108
N-[(2-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide
CID 56603107

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-fluoro-2-(3-methylphenyl)propanoate?
The IUPAC name of ethyl 3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-fluoro-2-(3-methylphenyl)propanoate (CID 69200219) is ethyl 3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-fluoro-2-(3-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-fluoro-2-(3-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-fluoro-2-(3-methylphenyl)propanoate is CCOC(=O)C(F)(Cc1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(OC)cc2)n1)c1cccc(C)c1.
What is the InChIKey of ethyl 3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-fluoro-2-(3-methylphenyl)propanoate?
The InChIKey is XLBVBOWOJFYNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2FN2O3/c1-4-36-27(34)28(31,20-7-5-6-18(2)14-20)17-21-16-26(19-8-13-24(29)25(30)15-19)33(32-21)22-9-11-23(35-3)12-10-22/h5-16H,4,17H2,1-3H3.
What are the key properties of ethyl 3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-fluoro-2-(3-methylphenyl)propanoate?
ethyl 3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-fluoro-2-(3-methylphenyl)propanoate has a molecular weight of 527.42 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-fluoro-2-(3-methylphenyl)propanoate is sourced from PubChem (CID 69200219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).