2-[(1,5-dimethylpyrazol-3-yl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinoline

C18H16F3N5O2 — CID 134549783

IUPAC2-[(1,5-dimethylpyrazol-3-yl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinoline
SMILESCc1cc(CN2Cc3ccc(-c4noc(C(F)(F)F)n4)cc3C3OC32)nn1C
InChIInChI=1S/C18H16F3N5O2/c1-9-5-12(23-25(9)2)8-26-7-11-4-3-10(6-13(11)14-16(26)27-14)15-22-17(28-24-15)18(19,20)21/h3-6,14,16H,7-8H2,1-2H3
InChIKeyHVYONEZOLZDXHZ-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.21
Rot. Bonds3

About 2-[(1,5-dimethylpyrazol-3-yl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinoline

2-[(1,5-dimethylpyrazol-3-yl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinoline (PubChem CID 134549783) has the molecular formula C18H16F3N5O2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 2-[(1,5-dimethylpyrazol-3-yl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinoline.

Molecular Properties

Compound Name2-[(1,5-dimethylpyrazol-3-yl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinoline
PubChem CID134549783
Molecular FormulaC18H16F3N5O2
Molecular Weight391.35 g/mol
Exact Mass391.13
IUPAC Name2-[(1,5-dimethylpyrazol-3-yl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinoline
SMILESCc1cc(CN2Cc3ccc(-c4noc(C(F)(F)F)n4)cc3C3OC32)nn1C
InChIInChI=1S/C18H16F3N5O2/c1-9-5-12(23-25(9)2)8-26-7-11-4-3-10(6-13(11)14-16(26)27-14)15-22-17(28-24-15)18(19,20)21/h3-6,14,16H,7-8H2,1-2H3
InChIKeyHVYONEZOLZDXHZ-UHFFFAOYSA-N
XLogP3.21
TPSA72.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3,5-bis(trifluoromethyl)benzyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5 (6H)-carboxylate
CID 90455903
[3-Methyl-5-(trifluoromethyl)phenyl]methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 123183954
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
{5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}(phenyl)methanol
CID 91785567
{5-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}(phenyl)methanol
CID 91796384
(S)-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol
CID 99982475
(R)-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol
CID 99982480
(S)-phenyl-[5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 100304535
(R)-phenyl-[5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 124679949
(3,5-Dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 157284711

Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-dimethylpyrazol-3-yl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinoline?
The IUPAC name of 2-[(1,5-dimethylpyrazol-3-yl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinoline (CID 134549783) is 2-[(1,5-dimethylpyrazol-3-yl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinoline.
What is the SMILES notation for 2-[(1,5-dimethylpyrazol-3-yl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinoline?
The canonical SMILES for 2-[(1,5-dimethylpyrazol-3-yl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinoline is Cc1cc(CN2Cc3ccc(-c4noc(C(F)(F)F)n4)cc3C3OC32)nn1C.
What is the InChIKey of 2-[(1,5-dimethylpyrazol-3-yl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinoline?
The InChIKey is HVYONEZOLZDXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2/c1-9-5-12(23-25(9)2)8-26-7-11-4-3-10(6-13(11)14-16(26)27-14)15-22-17(28-24-15)18(19,20)21/h3-6,14,16H,7-8H2,1-2H3.
What are the key properties of 2-[(1,5-dimethylpyrazol-3-yl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinoline?
2-[(1,5-dimethylpyrazol-3-yl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinoline has a molecular weight of 391.35 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,5-dimethylpyrazol-3-yl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinoline is sourced from PubChem (CID 134549783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).