methyl 3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoate

C22H17F3N4O4 — CID 58561609

IUPACmethyl 3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2C)c1
InChIInChI=1S/C22H17F3N4O4/c1-13-10-18(27-29(13)12-14-4-3-5-16(11-14)21(30)31-2)20-26-19(28-33-20)15-6-8-17(9-7-15)32-22(23,24)25/h3-11H,12H2,1-2H3
InChIKeyKPAWBZBRHKQSHV-UHFFFAOYSA-N
MW458.40 g/mol
LogP4.64
Rot. Bonds6

About methyl 3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoate

methyl 3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoate (PubChem CID 58561609) has the molecular formula C22H17F3N4O4 and a molecular weight of 458.40 g/mol. Its IUPAC name is methyl 3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoate
PubChem CID58561609
Molecular FormulaC22H17F3N4O4
Molecular Weight458.40 g/mol
Exact Mass458.12
IUPAC Namemethyl 3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2C)c1
InChIInChI=1S/C22H17F3N4O4/c1-13-10-18(27-29(13)12-14-4-3-5-16(11-14)21(30)31-2)20-26-19(28-33-20)15-6-8-17(9-7-15)32-22(23,24)25/h3-11H,12H2,1-2H3
InChIKeyKPAWBZBRHKQSHV-UHFFFAOYSA-N
XLogP4.64
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-cyclopropyl-4-(4-((5-methyl-3-(3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazol-5-yl)-1H-pyrazol-1-yl)methyl)pyridin-2-yl)piperazine
CID 67377767
5-[1-[[3-[2-(4-Methylpiperazin-1-yl)ethoxy]phenyl]methyl]indazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 141467463
tert-butyl N-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
CID 42637000
5-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 16025912
tert-butyl N-[[5-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
CID 42637432
3-(4-fluorophenyl)-N-(2-((3-(furan-2-yl)-1,2,4-oxadiazol-5-yl)methyl)phenyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 72717418
5-(2-Ethyl-5-methylpyrazol-3-yl)-3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazole
CID 25110168
2-(4-ethoxyphenyl)-5-({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-4H,5H-pyrazolo[1,5-a]pyrazin-4-one
CID 27372882
2-(4-ethoxyphenyl)-5-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4H,5H-pyrazolo[1,5-a]pyrazin-4-one
CID 27372883
5-{[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(4-fluorophenyl)-4H,5H-pyrazolo[1,5-a]pyrazin-4-one
CID 27372921
5-{[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(4-fluorophenyl)-4H,5H-pyrazolo[1,5-a]pyrazin-4-one
CID 27372929
[5-[1-[(4-Methoxyphenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine
CID 42637131

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoate (CID 58561609) is methyl 3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2C)c1.
What is the InChIKey of methyl 3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoate?
The InChIKey is KPAWBZBRHKQSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4/c1-13-10-18(27-29(13)12-14-4-3-5-16(11-14)21(30)31-2)20-26-19(28-33-20)15-6-8-17(9-7-15)32-22(23,24)25/h3-11H,12H2,1-2H3.
What are the key properties of methyl 3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoate?
methyl 3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoate has a molecular weight of 458.40 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 58561609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).