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

C18H15FN4O3S — CID 156731353

IUPACethyl 2-[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2csc(OCc3ccc(C#N)cc3F)n2)cn1
InChIInChI=1S/C18H15FN4O3S/c1-2-25-17(24)9-23-8-14(7-21-23)16-11-27-18(22-16)26-10-13-4-3-12(6-20)5-15(13)19/h3-5,7-8,11H,2,9-10H2,1H3
InChIKeyUABUOYMPXFIJFB-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.16
Rot. Bonds7

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

ethyl 2-[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]pyrazol-1-yl]acetate (PubChem CID 156731353) has the molecular formula C18H15FN4O3S and a molecular weight of 386.41 g/mol. Its IUPAC name is ethyl 2-[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]pyrazol-1-yl]acetate
PubChem CID156731353
Molecular FormulaC18H15FN4O3S
Molecular Weight386.41 g/mol
Exact Mass386.08
IUPAC Nameethyl 2-[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2csc(OCc3ccc(C#N)cc3F)n2)cn1
InChIInChI=1S/C18H15FN4O3S/c1-2-25-17(24)9-23-8-14(7-21-23)16-11-27-18(22-16)26-10-13-4-3-12(6-20)5-15(13)19/h3-5,7-8,11H,2,9-10H2,1H3
InChIKeyUABUOYMPXFIJFB-UHFFFAOYSA-N
XLogP3.16
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]pyrazol-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]acetate
CID 172989928
(5-cyano-2-fluorophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate
CID 61315977
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
(2-chloro-4-cyanophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate
CID 102669585
ethyl 2-[4-(6-amino-5-cyanopyrimidin-4-yl)pyrazol-1-yl]acetate
CID 155907503
3-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzoic acid
CID 171361724
ethyl 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate
CID 59726341
3-fluoro-4-[(6-methyl-2-pyridinyl)oxymethyl]benzonitrile
CID 156731509
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide
CID 178135468
ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
CID 156725106
tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate
CID 162737357
(4-cyano-2-fluorophenyl)methyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 31653930

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]pyrazol-1-yl]acetate (CID 156731353) is ethyl 2-[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2csc(OCc3ccc(C#N)cc3F)n2)cn1.
What is the InChIKey of ethyl 2-[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]pyrazol-1-yl]acetate?
The InChIKey is UABUOYMPXFIJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3S/c1-2-25-17(24)9-23-8-14(7-21-23)16-11-27-18(22-16)26-10-13-4-3-12(6-20)5-15(13)19/h3-5,7-8,11H,2,9-10H2,1H3.
What are the key properties of ethyl 2-[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]pyrazol-1-yl]acetate?
ethyl 2-[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]pyrazol-1-yl]acetate has a molecular weight of 386.41 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 156731353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).