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

C26H20F3N4O3- — CID 59201789

IUPAC1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate
SMILESO=C([O-])c1ccn(Cc2ccc(-c3noc(-c4ccc(C5=CCCCC5)c(C(F)(F)F)c4)n3)cc2)n1
InChIInChI=1S/C26H21F3N4O3/c27-26(28,29)21-14-19(10-11-20(21)17-4-2-1-3-5-17)24-30-23(32-36-24)18-8-6-16(7-9-18)15-33-13-12-22(31-33)25(34)35/h4,6-14H,1-3,5,15H2,(H,34,35)/p-1
InChIKeyGFDRIVAGEHOYAW-UHFFFAOYSA-M
MW493.47 g/mol
LogP4.99
Rot. Bonds6

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

1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate (PubChem CID 59201789) has the molecular formula C26H20F3N4O3- and a molecular weight of 493.47 g/mol. Its IUPAC name is 1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate
PubChem CID59201789
Molecular FormulaC26H20F3N4O3-
Molecular Weight493.47 g/mol
Exact Mass493.15
IUPAC Name1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate
SMILESO=C([O-])c1ccn(Cc2ccc(-c3noc(-c4ccc(C5=CCCCC5)c(C(F)(F)F)c4)n3)cc2)n1
InChIInChI=1S/C26H21F3N4O3/c27-26(28,29)21-14-19(10-11-20(21)17-4-2-1-3-5-17)24-30-23(32-36-24)18-8-6-16(7-9-18)15-33-13-12-22(31-33)25(34)35/h4,6-14H,1-3,5,15H2,(H,34,35)/p-1
InChIKeyGFDRIVAGEHOYAW-UHFFFAOYSA-M
XLogP4.99
TPSA96.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate?
The IUPAC name of 1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate (CID 59201789) is 1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate.
What is the SMILES notation for 1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate?
The canonical SMILES for 1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate is O=C([O-])c1ccn(Cc2ccc(-c3noc(-c4ccc(C5=CCCCC5)c(C(F)(F)F)c4)n3)cc2)n1.
What is the InChIKey of 1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate?
The InChIKey is GFDRIVAGEHOYAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21F3N4O3/c27-26(28,29)21-14-19(10-11-20(21)17-4-2-1-3-5-17)24-30-23(32-36-24)18-8-6-16(7-9-18)15-33-13-12-22(31-33)25(34)35/h4,6-14H,1-3,5,15H2,(H,34,35)/p-1.
What are the key properties of 1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate?
1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate has a molecular weight of 493.47 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 59201789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).