ethyl 2-[2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetate

C24H23ClF2N2O3 — CID 59455593

IUPACethyl 2-[2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetate
SMILESCCOC(=O)CC1CC1c1cc(F)c(OCc2cc(C)nn2-c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C24H23ClF2N2O3/c1-3-31-23(30)12-15-9-20(15)16-10-21(26)24(22(27)11-16)32-13-19-8-14(2)28-29(19)18-6-4-17(25)5-7-18/h4-8,10-11,15,20H,3,9,12-13H2,1-2H3
InChIKeyQPDLBHYQLLXPFB-UHFFFAOYSA-N
MW460.91 g/mol
LogP5.75
Rot. Bonds8

About ethyl 2-[2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetate

ethyl 2-[2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetate (PubChem CID 59455593) has the molecular formula C24H23ClF2N2O3 and a molecular weight of 460.91 g/mol. Its IUPAC name is ethyl 2-[2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetate
PubChem CID59455593
Molecular FormulaC24H23ClF2N2O3
Molecular Weight460.91 g/mol
Exact Mass460.14
IUPAC Nameethyl 2-[2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetate
SMILESCCOC(=O)CC1CC1c1cc(F)c(OCc2cc(C)nn2-c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C24H23ClF2N2O3/c1-3-31-23(30)12-15-9-20(15)16-10-21(26)24(22(27)11-16)32-13-19-8-14(2)28-29(19)18-6-4-17(25)5-7-18/h4-8,10-11,15,20H,3,9,12-13H2,1-2H3
InChIKeyQPDLBHYQLLXPFB-UHFFFAOYSA-N
XLogP5.75
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.91
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetate?
The IUPAC name of ethyl 2-[2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetate (CID 59455593) is ethyl 2-[2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetate?
The canonical SMILES for ethyl 2-[2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetate is CCOC(=O)CC1CC1c1cc(F)c(OCc2cc(C)nn2-c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of ethyl 2-[2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetate?
The InChIKey is QPDLBHYQLLXPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N2O3/c1-3-31-23(30)12-15-9-20(15)16-10-21(26)24(22(27)11-16)32-13-19-8-14(2)28-29(19)18-6-4-17(25)5-7-18/h4-8,10-11,15,20H,3,9,12-13H2,1-2H3.
What are the key properties of ethyl 2-[2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetate?
ethyl 2-[2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetate has a molecular weight of 460.91 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetate is sourced from PubChem (CID 59455593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).