5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole

C19H20F3N5O — CID 46238836

IUPAC5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
SMILESCCn1nc(-c2nc(-c3cnccc3C(F)(F)F)no2)c2c1CC(C)(C)CC2
InChIInChI=1S/C19H20F3N5O/c1-4-27-14-9-18(2,3)7-5-11(14)15(25-27)17-24-16(26-28-17)12-10-23-8-6-13(12)19(20,21)22/h6,8,10H,4-5,7,9H2,1-3H3
InChIKeyYMPRDZMTZLEYEB-UHFFFAOYSA-N
MW391.40 g/mol
LogP4.55
Rot. Bonds3

About 5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole

5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole (PubChem CID 46238836) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is 5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
PubChem CID46238836
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
SMILESCCn1nc(-c2nc(-c3cnccc3C(F)(F)F)no2)c2c1CC(C)(C)CC2
InChIInChI=1S/C19H20F3N5O/c1-4-27-14-9-18(2,3)7-5-11(14)15(25-27)17-24-16(26-28-17)12-10-23-8-6-13(12)19(20,21)22/h6,8,10H,4-5,7,9H2,1-3H3
InChIKeyYMPRDZMTZLEYEB-UHFFFAOYSA-N
XLogP4.55
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole (CID 46238836) is 5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole is CCn1nc(-c2nc(-c3cnccc3C(F)(F)F)no2)c2c1CC(C)(C)CC2.
What is the InChIKey of 5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is YMPRDZMTZLEYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O/c1-4-27-14-9-18(2,3)7-5-11(14)15(25-27)17-24-16(26-28-17)12-10-23-8-6-13(12)19(20,21)22/h6,8,10H,4-5,7,9H2,1-3H3.
What are the key properties of 5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?
5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 391.40 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46238836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).