2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopentene-1-carboxylic acid

C23H19ClF2N2O3 — CID 45381840

IUPAC2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopentene-1-carboxylic acid
SMILESCc1cc(COc2c(F)cc(C3=C(C(=O)O)CCC3)cc2F)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H19ClF2N2O3/c1-13-9-17(28(27-13)16-7-5-15(24)6-8-16)12-31-22-20(25)10-14(11-21(22)26)18-3-2-4-19(18)23(29)30/h5-11H,2-4,12H2,1H3,(H,29,30)
InChIKeyZEJWHDJYHPTYGK-UHFFFAOYSA-N
MW444.87 g/mol
LogP5.71
Rot. Bonds6

About 2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopentene-1-carboxylic acid

2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopentene-1-carboxylic acid (PubChem CID 45381840) has the molecular formula C23H19ClF2N2O3 and a molecular weight of 444.87 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopentene-1-carboxylic acid
PubChem CID45381840
Molecular FormulaC23H19ClF2N2O3
Molecular Weight444.87 g/mol
Exact Mass444.11
IUPAC Name2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopentene-1-carboxylic acid
SMILESCc1cc(COc2c(F)cc(C3=C(C(=O)O)CCC3)cc2F)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H19ClF2N2O3/c1-13-9-17(28(27-13)16-7-5-15(24)6-8-16)12-31-22-20(25)10-14(11-21(22)26)18-3-2-4-19(18)23(29)30/h5-11H,2-4,12H2,1H3,(H,29,30)
InChIKeyZEJWHDJYHPTYGK-UHFFFAOYSA-N
XLogP5.71
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.87
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[2-(4-Chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455552
1-(3-Chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid
CID 24271184
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid
CID 24271185
3-[5-(3,5-Dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid
CID 164621267
[1-(4-Chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-(1-acetyloxypentyl)benzoate
CID 122186524
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic Acid
CID 188850
(5Z)-3-[[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]methyl]-5-[tri(propan-2-yl)silylmethylidene]furan-2-one
CID 164674089
US9938222, Example 82
CID 118947415
Ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 15002724
3-[4-[[5-Chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
CID 10458518
[Rac]-4-{[2-(4-chloro-phenyl)-5,6-difluoro-2h-indazol-3-yl]-cyclohexyl-methoxy}-3,5-dimethyl-benzoic acid
CID 45111060
3-(4-((1-(4-Chlorophenyl)-3-methyl-1h-pyrazol-5-yl)methoxy)-3,5-difluorophenyl)-2-methylpropanoic acid
CID 45275358

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopentene-1-carboxylic acid (CID 45381840) is 2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopentene-1-carboxylic acid is Cc1cc(COc2c(F)cc(C3=C(C(=O)O)CCC3)cc2F)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopentene-1-carboxylic acid?
The InChIKey is ZEJWHDJYHPTYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N2O3/c1-13-9-17(28(27-13)16-7-5-15(24)6-8-16)12-31-22-20(25)10-14(11-21(22)26)18-3-2-4-19(18)23(29)30/h5-11H,2-4,12H2,1H3,(H,29,30).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopentene-1-carboxylic acid?
2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopentene-1-carboxylic acid has a molecular weight of 444.87 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 45381840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).