ethyl 2-[2-[1-(difluoromethyl)-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate

C17H14F3N3O2S — CID 86721239

IUPACethyl 2-[2-[1-(difluoromethyl)-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(-c2cnn(C(F)F)c2-c2ccc(F)cc2)n1
InChIInChI=1S/C17H14F3N3O2S/c1-2-25-14(24)7-12-9-26-16(22-12)13-8-21-23(17(19)20)15(13)10-3-5-11(18)6-4-10/h3-6,8-9,17H,2,7H2,1H3
InChIKeyOPFBDPSNFNFUJV-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.31
Rot. Bonds6

About ethyl 2-[2-[1-(difluoromethyl)-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[1-(difluoromethyl)-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate (PubChem CID 86721239) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is ethyl 2-[2-[1-(difluoromethyl)-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[1-(difluoromethyl)-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate
PubChem CID86721239
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Nameethyl 2-[2-[1-(difluoromethyl)-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(-c2cnn(C(F)F)c2-c2ccc(F)cc2)n1
InChIInChI=1S/C17H14F3N3O2S/c1-2-25-14(24)7-12-9-26-16(22-12)13-8-21-23(17(19)20)15(13)10-3-5-11(18)6-4-10/h3-6,8-9,17H,2,7H2,1H3
InChIKeyOPFBDPSNFNFUJV-UHFFFAOYSA-N
XLogP4.31
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-(difluoromethyl)-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[1-(difluoromethyl)-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate (CID 86721239) is ethyl 2-[2-[1-(difluoromethyl)-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[1-(difluoromethyl)-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[1-(difluoromethyl)-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(-c2cnn(C(F)F)c2-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-[2-[1-(difluoromethyl)-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate?
The InChIKey is OPFBDPSNFNFUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c1-2-25-14(24)7-12-9-26-16(22-12)13-8-21-23(17(19)20)15(13)10-3-5-11(18)6-4-10/h3-6,8-9,17H,2,7H2,1H3.
What are the key properties of ethyl 2-[2-[1-(difluoromethyl)-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[1-(difluoromethyl)-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate has a molecular weight of 381.38 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-(difluoromethyl)-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 86721239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).