5-cyclopropyloxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate

C9H12F3N3O3 — CID 156696157

IUPAC5-cyclopropyloxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate
SMILESC[n+]1[nH]c(OC2CC2)cc1N.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H11N3O.C2HF3O2/c1-10-6(8)4-7(9-10)11-5-2-3-5;3-2(4,5)1(6)7/h4-5H,2-3H2,1H3,(H2,8,9);(H,6,7)
InChIKeyQGQVBIDBBAABAN-UHFFFAOYSA-N
MW267.21 g/mol
LogP-0.74
Rot. Bonds2

About 5-cyclopropyloxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate

5-cyclopropyloxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate (PubChem CID 156696157) has the molecular formula C9H12F3N3O3 and a molecular weight of 267.21 g/mol. Its IUPAC name is 5-cyclopropyloxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name5-cyclopropyloxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate
PubChem CID156696157
Molecular FormulaC9H12F3N3O3
Molecular Weight267.21 g/mol
Exact Mass267.08
IUPAC Name5-cyclopropyloxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate
SMILESC[n+]1[nH]c(OC2CC2)cc1N.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H11N3O.C2HF3O2/c1-10-6(8)4-7(9-10)11-5-2-3-5;3-2(4,5)1(6)7/h4-5H,2-3H2,1H3,(H2,8,9);(H,6,7)
InChIKeyQGQVBIDBBAABAN-UHFFFAOYSA-N
XLogP-0.74
TPSA95.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-cyclopropyloxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyloxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate?
The IUPAC name of 5-cyclopropyloxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate (CID 156696157) is 5-cyclopropyloxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate.
What is the SMILES notation for 5-cyclopropyloxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate?
The canonical SMILES for 5-cyclopropyloxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate is C[n+]1[nH]c(OC2CC2)cc1N.O=C([O-])C(F)(F)F.
What is the InChIKey of 5-cyclopropyloxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate?
The InChIKey is QGQVBIDBBAABAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O.C2HF3O2/c1-10-6(8)4-7(9-10)11-5-2-3-5;3-2(4,5)1(6)7/h4-5H,2-3H2,1H3,(H2,8,9);(H,6,7).
What are the key properties of 5-cyclopropyloxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate?
5-cyclopropyloxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate has a molecular weight of 267.21 g/mol, XLogP of -0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyloxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate is sourced from PubChem (CID 156696157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).