ethyl 1-[[4-[3-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate

C24H21F2N3O3S — CID 58127612

IUPACethyl 1-[[4-[3-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2nc(-c3cc(C)cc(OCc4ccc(F)cc4F)c3)cs2)c1
InChIInChI=1S/C24H21F2N3O3S/c1-3-31-24(30)18-10-27-29(11-18)12-23-28-22(14-33-23)17-6-15(2)7-20(8-17)32-13-16-4-5-19(25)9-21(16)26/h4-11,14H,3,12-13H2,1-2H3
InChIKeyIYACWZGPVHHWGV-UHFFFAOYSA-N
MW469.51 g/mol
LogP5.40
Rot. Bonds8

About ethyl 1-[[4-[3-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate

ethyl 1-[[4-[3-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate (PubChem CID 58127612) has the molecular formula C24H21F2N3O3S and a molecular weight of 469.51 g/mol. Its IUPAC name is ethyl 1-[[4-[3-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[3-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
PubChem CID58127612
Molecular FormulaC24H21F2N3O3S
Molecular Weight469.51 g/mol
Exact Mass469.13
IUPAC Nameethyl 1-[[4-[3-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2nc(-c3cc(C)cc(OCc4ccc(F)cc4F)c3)cs2)c1
InChIInChI=1S/C24H21F2N3O3S/c1-3-31-24(30)18-10-27-29(11-18)12-23-28-22(14-33-23)17-6-15(2)7-20(8-17)32-13-16-4-5-19(25)9-21(16)26/h4-11,14H,3,12-13H2,1-2H3
InChIKeyIYACWZGPVHHWGV-UHFFFAOYSA-N
XLogP5.40
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[3-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[4-[3-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate (CID 58127612) is ethyl 1-[[4-[3-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[3-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-[3-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2nc(-c3cc(C)cc(OCc4ccc(F)cc4F)c3)cs2)c1.
What is the InChIKey of ethyl 1-[[4-[3-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
The InChIKey is IYACWZGPVHHWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O3S/c1-3-31-24(30)18-10-27-29(11-18)12-23-28-22(14-33-23)17-6-15(2)7-20(8-17)32-13-16-4-5-19(25)9-21(16)26/h4-11,14H,3,12-13H2,1-2H3.
What are the key properties of ethyl 1-[[4-[3-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[4-[3-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate has a molecular weight of 469.51 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[3-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 58127612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).