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

C15H16F3N6O+ — CID 143868359

IUPAC[pyrazin-2-yl-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]methylidene]azanium
SMILES[NH2+]=C(NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)c1cnccn1
InChIInChI=1S/C15H15F3N6O/c16-15(17,18)13-9-3-1-2-4-11(9)24(23-13)8-12(25)22-14(19)10-7-20-5-6-21-10/h5-7H,1-4,8H2,(H2,19,22,25)/p+1
InChIKeyZOILVWVWMGTMNT-UHFFFAOYSA-O
MW353.33 g/mol
LogP-0.11
Rot. Bonds3

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

[pyrazin-2-yl-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]methylidene]azanium (PubChem CID 143868359) has the molecular formula C15H16F3N6O+ and a molecular weight of 353.33 g/mol. Its IUPAC name is [pyrazin-2-yl-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]methylidene]azanium.

Molecular Properties

Compound Name[pyrazin-2-yl-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]methylidene]azanium
PubChem CID143868359
Molecular FormulaC15H16F3N6O+
Molecular Weight353.33 g/mol
Exact Mass353.13
IUPAC Name[pyrazin-2-yl-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]methylidene]azanium
SMILES[NH2+]=C(NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)c1cnccn1
InChIInChI=1S/C15H15F3N6O/c16-15(17,18)13-9-3-1-2-4-11(9)24(23-13)8-12(25)22-14(19)10-7-20-5-6-21-10/h5-7H,1-4,8H2,(H2,19,22,25)/p+1
InChIKeyZOILVWVWMGTMNT-UHFFFAOYSA-O
XLogP-0.11
TPSA98.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [pyrazin-2-yl-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]methylidene]azanium?
The IUPAC name of [pyrazin-2-yl-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]methylidene]azanium (CID 143868359) is [pyrazin-2-yl-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]methylidene]azanium.
What is the SMILES notation for [pyrazin-2-yl-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]methylidene]azanium?
The canonical SMILES for [pyrazin-2-yl-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]methylidene]azanium is [NH2+]=C(NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)c1cnccn1.
What is the InChIKey of [pyrazin-2-yl-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]methylidene]azanium?
The InChIKey is ZOILVWVWMGTMNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15F3N6O/c16-15(17,18)13-9-3-1-2-4-11(9)24(23-13)8-12(25)22-14(19)10-7-20-5-6-21-10/h5-7H,1-4,8H2,(H2,19,22,25)/p+1.
What are the key properties of [pyrazin-2-yl-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]methylidene]azanium?
[pyrazin-2-yl-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]methylidene]azanium has a molecular weight of 353.33 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [pyrazin-2-yl-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]methylidene]azanium is sourced from PubChem (CID 143868359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).