[amino-(3-fluorophenyl)methylidene]-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]azanium

C17H17F4N4O+ — CID 143868370

IUPAC[amino-(3-fluorophenyl)methylidene]-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]azanium
SMILESN/C(=[NH+]\C(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)c1cccc(F)c1
InChIInChI=1S/C17H16F4N4O/c18-11-5-3-4-10(8-11)16(22)23-14(26)9-25-13-7-2-1-6-12(13)15(24-25)17(19,20)21/h3-5,8H,1-2,6-7,9H2,(H2,22,23,26)/p+1
InChIKeyVNVNDADQRQXZTN-UHFFFAOYSA-O
MW369.34 g/mol
LogP0.93
Rot. Bonds3

About [amino-(3-fluorophenyl)methylidene]-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]azanium

[amino-(3-fluorophenyl)methylidene]-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]azanium (PubChem CID 143868370) has the molecular formula C17H17F4N4O+ and a molecular weight of 369.34 g/mol. Its IUPAC name is [amino-(3-fluorophenyl)methylidene]-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]azanium.

Molecular Properties

Compound Name[amino-(3-fluorophenyl)methylidene]-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]azanium
PubChem CID143868370
Molecular FormulaC17H17F4N4O+
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name[amino-(3-fluorophenyl)methylidene]-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]azanium
SMILESN/C(=[NH+]\C(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)c1cccc(F)c1
InChIInChI=1S/C17H16F4N4O/c18-11-5-3-4-10(8-11)16(22)23-14(26)9-25-13-7-2-1-6-12(13)15(24-25)17(19,20)21/h3-5,8H,1-2,6-7,9H2,(H2,22,23,26)/p+1
InChIKeyVNVNDADQRQXZTN-UHFFFAOYSA-O
XLogP0.93
TPSA74.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-oxo-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propyl]benzamide
CID 58267383
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 58267402
methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 788041
N-pyridin-2-yl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 58267378
N-(2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19527286
N-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide
CID 58267587
N-[amino(pyridin-2-yl)methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 143868545
N-butan-2-yl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 3136365
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 1129699
2-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]benzamide
CID 90614857
N-(4-acetylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 1129689
N-[(1-ethylpyrazol-3-yl)methyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523775

Frequently Asked Questions

What is the IUPAC name of [amino-(3-fluorophenyl)methylidene]-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]azanium?
The IUPAC name of [amino-(3-fluorophenyl)methylidene]-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]azanium (CID 143868370) is [amino-(3-fluorophenyl)methylidene]-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]azanium.
What is the SMILES notation for [amino-(3-fluorophenyl)methylidene]-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]azanium?
The canonical SMILES for [amino-(3-fluorophenyl)methylidene]-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]azanium is N/C(=[NH+]\C(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)c1cccc(F)c1.
What is the InChIKey of [amino-(3-fluorophenyl)methylidene]-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]azanium?
The InChIKey is VNVNDADQRQXZTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16F4N4O/c18-11-5-3-4-10(8-11)16(22)23-14(26)9-25-13-7-2-1-6-12(13)15(24-25)17(19,20)21/h3-5,8H,1-2,6-7,9H2,(H2,22,23,26)/p+1.
What are the key properties of [amino-(3-fluorophenyl)methylidene]-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]azanium?
[amino-(3-fluorophenyl)methylidene]-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]azanium has a molecular weight of 369.34 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(3-fluorophenyl)methylidene]-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]azanium is sourced from PubChem (CID 143868370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).