ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoate

C16H16Cl3F2N3O3 — CID 15672109

IUPACethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoate
SMILESCCOC(=O)C(C)Nc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H16Cl3F2N3O3/c1-4-26-15(25)7(2)22-11-5-8(9(17)6-10(11)18)13-12(19)14(24(3)23-13)27-16(20)21/h5-7,16,22H,4H2,1-3H3
InChIKeyKSXUBIJQEPCVDN-UHFFFAOYSA-N
MW442.68 g/mol
LogP5.01
Rot. Bonds7

About ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoate

ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoate (PubChem CID 15672109) has the molecular formula C16H16Cl3F2N3O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoate.

Molecular Properties

Compound Nameethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoate
PubChem CID15672109
Molecular FormulaC16H16Cl3F2N3O3
Molecular Weight442.68 g/mol
Exact Mass441.02
IUPAC Nameethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoate
SMILESCCOC(=O)C(C)Nc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H16Cl3F2N3O3/c1-4-26-15(25)7(2)22-11-5-8(9(17)6-10(11)18)13-12(19)14(24(3)23-13)27-16(20)21/h5-7,16,22H,4H2,1-3H3
InChIKeyKSXUBIJQEPCVDN-UHFFFAOYSA-N
XLogP5.01
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoate?
The IUPAC name of ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoate (CID 15672109) is ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoate.
What is the SMILES notation for ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoate?
The canonical SMILES for ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoate is CCOC(=O)C(C)Nc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoate?
The InChIKey is KSXUBIJQEPCVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3F2N3O3/c1-4-26-15(25)7(2)22-11-5-8(9(17)6-10(11)18)13-12(19)14(24(3)23-13)27-16(20)21/h5-7,16,22H,4H2,1-3H3.
What are the key properties of ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoate?
ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoate has a molecular weight of 442.68 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoate is sourced from PubChem (CID 15672109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).