2-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]indazole

C20H16F3N4+ — CID 170396669

IUPAC2-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]indazole
SMILESCc1c(-n2cc3ccccc3n2)cc(C(F)(F)F)cc1-[n+]1cccnc1C
InChIInChI=1S/C20H16F3N4/c1-13-18(26-9-5-8-24-14(26)2)10-16(20(21,22)23)11-19(13)27-12-15-6-3-4-7-17(15)25-27/h3-12H,1-2H3/q+1
InChIKeyDGJVLJTUNZDTST-UHFFFAOYSA-N
MW369.37 g/mol
LogP4.33
Rot. Bonds2

About 2-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]indazole

2-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]indazole (PubChem CID 170396669) has the molecular formula C20H16F3N4+ and a molecular weight of 369.37 g/mol. Its IUPAC name is 2-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]indazole.

Molecular Properties

Compound Name2-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]indazole
PubChem CID170396669
Molecular FormulaC20H16F3N4+
Molecular Weight369.37 g/mol
Exact Mass369.13
IUPAC Name2-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]indazole
SMILESCc1c(-n2cc3ccccc3n2)cc(C(F)(F)F)cc1-[n+]1cccnc1C
InChIInChI=1S/C20H16F3N4/c1-13-18(26-9-5-8-24-14(26)2)10-16(20(21,22)23)11-19(13)27-12-15-6-3-4-7-17(15)25-27/h3-12H,1-2H3/q+1
InChIKeyDGJVLJTUNZDTST-UHFFFAOYSA-N
XLogP4.33
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]indazole?
The IUPAC name of 2-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]indazole (CID 170396669) is 2-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]indazole.
What is the SMILES notation for 2-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]indazole?
The canonical SMILES for 2-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]indazole is Cc1c(-n2cc3ccccc3n2)cc(C(F)(F)F)cc1-[n+]1cccnc1C.
What is the InChIKey of 2-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]indazole?
The InChIKey is DGJVLJTUNZDTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N4/c1-13-18(26-9-5-8-24-14(26)2)10-16(20(21,22)23)11-19(13)27-12-15-6-3-4-7-17(15)25-27/h3-12H,1-2H3/q+1.
What are the key properties of 2-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]indazole?
2-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]indazole has a molecular weight of 369.37 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]indazole is sourced from PubChem (CID 170396669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).