5-[4-(3-methyl-2H-indazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

C18H13F3N4O2 — CID 137475620

IUPAC5-[4-(3-methyl-2H-indazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCc1[nH]nc2cc(-c3ccc(C4=NNC(=O)OC4)cc3C(F)(F)F)ccc12
InChIInChI=1S/C18H13F3N4O2/c1-9-12-4-2-10(7-15(12)23-22-9)13-5-3-11(6-14(13)18(19,20)21)16-8-27-17(26)25-24-16/h2-7H,8H2,1H3,(H,22,23)(H,25,26)
InChIKeyQSBMBVZLGJUCDC-UHFFFAOYSA-N
MW374.32 g/mol
LogP4.00
Rot. Bonds2

About 5-[4-(3-methyl-2H-indazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

5-[4-(3-methyl-2H-indazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137475620) has the molecular formula C18H13F3N4O2 and a molecular weight of 374.32 g/mol. Its IUPAC name is 5-[4-(3-methyl-2H-indazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(3-methyl-2H-indazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137475620
Molecular FormulaC18H13F3N4O2
Molecular Weight374.32 g/mol
Exact Mass374.10
IUPAC Name5-[4-(3-methyl-2H-indazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCc1[nH]nc2cc(-c3ccc(C4=NNC(=O)OC4)cc3C(F)(F)F)ccc12
InChIInChI=1S/C18H13F3N4O2/c1-9-12-4-2-10(7-15(12)23-22-9)13-5-3-11(6-14(13)18(19,20)21)16-8-27-17(26)25-24-16/h2-7H,8H2,1H3,(H,22,23)(H,25,26)
InChIKeyQSBMBVZLGJUCDC-UHFFFAOYSA-N
XLogP4.00
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-methyl-2H-indazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(3-methyl-2H-indazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137475620) is 5-[4-(3-methyl-2H-indazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(3-methyl-2H-indazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(3-methyl-2H-indazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is Cc1[nH]nc2cc(-c3ccc(C4=NNC(=O)OC4)cc3C(F)(F)F)ccc12.
What is the InChIKey of 5-[4-(3-methyl-2H-indazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is QSBMBVZLGJUCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2/c1-9-12-4-2-10(7-15(12)23-22-9)13-5-3-11(6-14(13)18(19,20)21)16-8-27-17(26)25-24-16/h2-7H,8H2,1H3,(H,22,23)(H,25,26).
What are the key properties of 5-[4-(3-methyl-2H-indazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(3-methyl-2H-indazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 374.32 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-methyl-2H-indazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137475620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).