[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 1-methylindazole-3-carboxylate

C19H13F3N4O3 — CID 46856565

IUPAC[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 1-methylindazole-3-carboxylate
SMILESCn1nc(C(=O)OCc2nc(-c3cccc(C(F)(F)F)c3)no2)c2ccccc21
InChIInChI=1S/C19H13F3N4O3/c1-26-14-8-3-2-7-13(14)16(24-26)18(27)28-10-15-23-17(25-29-15)11-5-4-6-12(9-11)19(20,21)22/h2-9H,10H2,1H3
InChIKeyHORDKLLRYALLBQ-UHFFFAOYSA-N
MW402.33 g/mol
LogP4.00
Rot. Bonds4

About [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 1-methylindazole-3-carboxylate

[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 1-methylindazole-3-carboxylate (PubChem CID 46856565) has the molecular formula C19H13F3N4O3 and a molecular weight of 402.33 g/mol. Its IUPAC name is [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 1-methylindazole-3-carboxylate.

Molecular Properties

Compound Name[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 1-methylindazole-3-carboxylate
PubChem CID46856565
Molecular FormulaC19H13F3N4O3
Molecular Weight402.33 g/mol
Exact Mass402.09
IUPAC Name[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 1-methylindazole-3-carboxylate
SMILESCn1nc(C(=O)OCc2nc(-c3cccc(C(F)(F)F)c3)no2)c2ccccc21
InChIInChI=1S/C19H13F3N4O3/c1-26-14-8-3-2-7-13(14)16(24-26)18(27)28-10-15-23-17(25-29-15)11-5-4-6-12(9-11)19(20,21)22/h2-9H,10H2,1H3
InChIKeyHORDKLLRYALLBQ-UHFFFAOYSA-N
XLogP4.00
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 55995494
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chlorothiophene-2-carboxylate
CID 46508077
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate
CID 46856576
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate
CID 155949066
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate
CID 29419408
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 55486110
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 18138138
ethyl 4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]quinazoline-2-carboxylate
CID 95923377
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 46690067
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 5-nitrothiophene-2-carboxylate
CID 55498856
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 18271851
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 16571689

Frequently Asked Questions

What is the IUPAC name of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 1-methylindazole-3-carboxylate?
The IUPAC name of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 1-methylindazole-3-carboxylate (CID 46856565) is [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 1-methylindazole-3-carboxylate.
What is the SMILES notation for [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 1-methylindazole-3-carboxylate?
The canonical SMILES for [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 1-methylindazole-3-carboxylate is Cn1nc(C(=O)OCc2nc(-c3cccc(C(F)(F)F)c3)no2)c2ccccc21.
What is the InChIKey of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 1-methylindazole-3-carboxylate?
The InChIKey is HORDKLLRYALLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O3/c1-26-14-8-3-2-7-13(14)16(24-26)18(27)28-10-15-23-17(25-29-15)11-5-4-6-12(9-11)19(20,21)22/h2-9H,10H2,1H3.
What are the key properties of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 1-methylindazole-3-carboxylate?
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 1-methylindazole-3-carboxylate has a molecular weight of 402.33 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 1-methylindazole-3-carboxylate is sourced from PubChem (CID 46856565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).