2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole

C17H16ClF3N4O2 — CID 19552625

IUPAC2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
SMILESCOc1ccc(Cc2nnc(C(C)n3nc(C(F)(F)F)c(Cl)c3C)o2)cc1
InChIInChI=1S/C17H16ClF3N4O2/c1-9-14(18)15(17(19,20)21)24-25(9)10(2)16-23-22-13(27-16)8-11-4-6-12(26-3)7-5-11/h4-7,10H,8H2,1-3H3
InChIKeyFBBJAHRTXPEMSV-UHFFFAOYSA-N
MW400.79 g/mol
LogP4.46
Rot. Bonds5

About 2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole

2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole (PubChem CID 19552625) has the molecular formula C17H16ClF3N4O2 and a molecular weight of 400.79 g/mol. Its IUPAC name is 2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
PubChem CID19552625
Molecular FormulaC17H16ClF3N4O2
Molecular Weight400.79 g/mol
Exact Mass400.09
IUPAC Name2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
SMILESCOc1ccc(Cc2nnc(C(C)n3nc(C(F)(F)F)c(Cl)c3C)o2)cc1
InChIInChI=1S/C17H16ClF3N4O2/c1-9-14(18)15(17(19,20)21)24-25(9)10(2)16-23-22-13(27-16)8-11-4-6-12(26-3)7-5-11/h4-7,10H,8H2,1-3H3
InChIKeyFBBJAHRTXPEMSV-UHFFFAOYSA-N
XLogP4.46
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole
CID 19552624
2-[1-(4-chloro-3-methylpyrazol-1-yl)ethyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19552787
2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19552619
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(7-methoxyquinolin-3-yl)propanamide
CID 110279376
(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484324
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
2-(4-methoxyphenyl)-5-[(1R)-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]ethyl]-1,3,4-oxadiazole
CID 33024180
methyl 2-[5-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate
CID 19552501
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 7800736
propan-2-yl 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 102603006
2-(4-methoxyphenyl)-5-[(1S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 9130894
1-benzyl-4-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole
CID 68654467

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole (CID 19552625) is 2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole is COc1ccc(Cc2nnc(C(C)n3nc(C(F)(F)F)c(Cl)c3C)o2)cc1.
What is the InChIKey of 2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is FBBJAHRTXPEMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O2/c1-9-14(18)15(17(19,20)21)24-25(9)10(2)16-23-22-13(27-16)8-11-4-6-12(26-3)7-5-11/h4-7,10H,8H2,1-3H3.
What are the key properties of 2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole?
2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 400.79 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19552625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).