ethyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]thiochromeno[4,3-c]pyrazol-4-yl]acetate

C21H15F3N2O3S — CID 67871079

IUPACethyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]thiochromeno[4,3-c]pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1sc2ccccc2c2nn(-c3ccc(C(F)(F)F)cc3)c(=O)c1-2
InChIInChI=1S/C21H15F3N2O3S/c1-2-29-17(27)11-16-18-19(14-5-3-4-6-15(14)30-16)25-26(20(18)28)13-9-7-12(8-10-13)21(22,23)24/h3-10H,2,11H2,1H3
InChIKeyHUYFPNMFFXTAMQ-UHFFFAOYSA-N
MW432.42 g/mol
LogP4.68
Rot. Bonds4

About ethyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]thiochromeno[4,3-c]pyrazol-4-yl]acetate

ethyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]thiochromeno[4,3-c]pyrazol-4-yl]acetate (PubChem CID 67871079) has the molecular formula C21H15F3N2O3S and a molecular weight of 432.42 g/mol. Its IUPAC name is ethyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]thiochromeno[4,3-c]pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]thiochromeno[4,3-c]pyrazol-4-yl]acetate
PubChem CID67871079
Molecular FormulaC21H15F3N2O3S
Molecular Weight432.42 g/mol
Exact Mass432.08
IUPAC Nameethyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]thiochromeno[4,3-c]pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1sc2ccccc2c2nn(-c3ccc(C(F)(F)F)cc3)c(=O)c1-2
InChIInChI=1S/C21H15F3N2O3S/c1-2-29-17(27)11-16-18-19(14-5-3-4-6-15(14)30-16)25-26(20(18)28)13-9-7-12(8-10-13)21(22,23)24/h3-10H,2,11H2,1H3
InChIKeyHUYFPNMFFXTAMQ-UHFFFAOYSA-N
XLogP4.68
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-ethoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
CID 3443199
ethyl 5-phenyl-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxylate
CID 59645334
ethyl 1,3-diphenyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 25243551
ethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate
CID 15713970
ethyl 2-[2-(4-chlorophenyl)-8-hydroxy-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate
CID 56624121
ethyl 3-(4-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4641021
ethyl 2-[2-(4-methoxyphenyl)benzo[g]indazol-3-yl]acetate
CID 632292
ethyl 2-(2-benzothiophen-1-yl)acetate
CID 125467853
ethyl 5-(3-methylbutanoylamino)-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 4275301
ethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetate
CID 44815007
ethyl 2-[3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-4-yl]acetate hydroxide
CID 139832974
ethyl 2-(4-fluoronaphthalen-1-yl)acetate
CID 131631742

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]thiochromeno[4,3-c]pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]thiochromeno[4,3-c]pyrazol-4-yl]acetate (CID 67871079) is ethyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]thiochromeno[4,3-c]pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]thiochromeno[4,3-c]pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]thiochromeno[4,3-c]pyrazol-4-yl]acetate is CCOC(=O)Cc1sc2ccccc2c2nn(-c3ccc(C(F)(F)F)cc3)c(=O)c1-2.
What is the InChIKey of ethyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]thiochromeno[4,3-c]pyrazol-4-yl]acetate?
The InChIKey is HUYFPNMFFXTAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O3S/c1-2-29-17(27)11-16-18-19(14-5-3-4-6-15(14)30-16)25-26(20(18)28)13-9-7-12(8-10-13)21(22,23)24/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]thiochromeno[4,3-c]pyrazol-4-yl]acetate?
ethyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]thiochromeno[4,3-c]pyrazol-4-yl]acetate has a molecular weight of 432.42 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]thiochromeno[4,3-c]pyrazol-4-yl]acetate is sourced from PubChem (CID 67871079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).