5-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-3-methyl-1,2,4-oxadiazole

C20H19F6N5O2 — CID 163723535

IUPAC5-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2cc3n(n2)CCCN(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)n1
InChIInChI=1S/C20H19F6N5O2/c1-12-27-18(33-29-12)17-8-16-9-30(3-2-4-31(16)28-17)11-32-10-13-5-14(19(21,22)23)7-15(6-13)20(24,25)26/h5-8H,2-4,9-11H2,1H3
InChIKeyKTQVEJWDFBEPEY-UHFFFAOYSA-N
MW475.39 g/mol
LogP4.66
Rot. Bonds5

About 5-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-3-methyl-1,2,4-oxadiazole

5-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 163723535) has the molecular formula C20H19F6N5O2 and a molecular weight of 475.39 g/mol. Its IUPAC name is 5-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID163723535
Molecular FormulaC20H19F6N5O2
Molecular Weight475.39 g/mol
Exact Mass475.14
IUPAC Name5-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2cc3n(n2)CCCN(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)n1
InChIInChI=1S/C20H19F6N5O2/c1-12-27-18(33-29-12)17-8-16-9-30(3-2-4-31(16)28-17)11-32-10-13-5-14(19(21,22)23)7-15(6-13)20(24,25)26/h5-8H,2-4,9-11H2,1H3
InChIKeyKTQVEJWDFBEPEY-UHFFFAOYSA-N
XLogP4.66
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-3-methyl-1,2,4-oxadiazole with MolForge

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Related Compounds

1-methyl-N-[1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 162663246
3-Methyl-5-{1-methyl-5-[3-(trifluoromethyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL}-1,2,4-oxadiazole
CID 53018683
5-[5-Methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 25117619
N-[2-(dimethylamino)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide
CID 46203079
5-[1-[(4-Methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 46215744
2,2,2-Trifluoro-1-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]ethanol
CID 54591816
[3-[[5-Methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]methanol
CID 54591817
[2-Methyl-2-[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propyl] 2-(dimethylamino)acetate
CID 54592055
1-hydroxy-N-methyl-5-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-imine
CID 58538774
Methyl 3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoate
CID 58561609
3-[4-(4-Fluorooxan-4-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
CID 59504630
Methyl 3-[[3-[3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate
CID 59504679

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-3-methyl-1,2,4-oxadiazole (CID 163723535) is 5-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-3-methyl-1,2,4-oxadiazole is Cc1noc(-c2cc3n(n2)CCCN(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)n1.
What is the InChIKey of 5-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is KTQVEJWDFBEPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N5O2/c1-12-27-18(33-29-12)17-8-16-9-30(3-2-4-31(16)28-17)11-32-10-13-5-14(19(21,22)23)7-15(6-13)20(24,25)26/h5-8H,2-4,9-11H2,1H3.
What are the key properties of 5-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-3-methyl-1,2,4-oxadiazole?
5-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 475.39 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 163723535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).