7-(difluoromethyl)-2,5-dimethyl-3aH-indazol-2-ium

C10H11F2N2+ — CID 177040608

IUPAC7-(difluoromethyl)-2,5-dimethyl-3aH-indazol-2-ium
SMILESCC1=CC2C=[N+](C)N=C2C(C(F)F)=C1
InChIInChI=1S/C10H11F2N2/c1-6-3-7-5-14(2)13-9(7)8(4-6)10(11)12/h3-5,7,10H,1-2H3/q+1
InChIKeyJHGDUYNGCSMHDA-UHFFFAOYSA-N
MW197.21 g/mol
LogP1.84
Rot. Bonds1

About 7-(difluoromethyl)-2,5-dimethyl-3aH-indazol-2-ium

7-(difluoromethyl)-2,5-dimethyl-3aH-indazol-2-ium (PubChem CID 177040608) has the molecular formula C10H11F2N2+ and a molecular weight of 197.21 g/mol. Its IUPAC name is 7-(difluoromethyl)-2,5-dimethyl-3aH-indazol-2-ium.

Molecular Properties

Compound Name7-(difluoromethyl)-2,5-dimethyl-3aH-indazol-2-ium
PubChem CID177040608
Molecular FormulaC10H11F2N2+
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC Name7-(difluoromethyl)-2,5-dimethyl-3aH-indazol-2-ium
SMILESCC1=CC2C=[N+](C)N=C2C(C(F)F)=C1
InChIInChI=1S/C10H11F2N2/c1-6-3-7-5-14(2)13-9(7)8(4-6)10(11)12/h3-5,7,10H,1-2H3/q+1
InChIKeyJHGDUYNGCSMHDA-UHFFFAOYSA-N
XLogP1.84
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 7-(difluoromethyl)-2,5-dimethyl-3aH-indazol-2-ium?
The IUPAC name of 7-(difluoromethyl)-2,5-dimethyl-3aH-indazol-2-ium (CID 177040608) is 7-(difluoromethyl)-2,5-dimethyl-3aH-indazol-2-ium.
What is the SMILES notation for 7-(difluoromethyl)-2,5-dimethyl-3aH-indazol-2-ium?
The canonical SMILES for 7-(difluoromethyl)-2,5-dimethyl-3aH-indazol-2-ium is CC1=CC2C=[N+](C)N=C2C(C(F)F)=C1.
What is the InChIKey of 7-(difluoromethyl)-2,5-dimethyl-3aH-indazol-2-ium?
The InChIKey is JHGDUYNGCSMHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N2/c1-6-3-7-5-14(2)13-9(7)8(4-6)10(11)12/h3-5,7,10H,1-2H3/q+1.
What are the key properties of 7-(difluoromethyl)-2,5-dimethyl-3aH-indazol-2-ium?
7-(difluoromethyl)-2,5-dimethyl-3aH-indazol-2-ium has a molecular weight of 197.21 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-2,5-dimethyl-3aH-indazol-2-ium is sourced from PubChem (CID 177040608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).