N-[amino(pyridin-2-yl)methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C16H16F3N5O — CID 143868545

IUPACN-[amino(pyridin-2-yl)methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESN/C(=N\C(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)c1ccccn1
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)14-10-5-1-2-7-12(10)24(23-14)9-13(25)22-15(20)11-6-3-4-8-21-11/h3-4,6,8H,1-2,5,7,9H2,(H2,20,22,25)
InChIKeyWMIDYXZSGFDQEI-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.11
Rot. Bonds3

About N-[amino(pyridin-2-yl)methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

N-[amino(pyridin-2-yl)methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 143868545) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is N-[amino(pyridin-2-yl)methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[amino(pyridin-2-yl)methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID143868545
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC NameN-[amino(pyridin-2-yl)methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESN/C(=N\C(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)c1ccccn1
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)14-10-5-1-2-7-12(10)24(23-14)9-13(25)22-15(20)11-6-3-4-8-21-11/h3-4,6,8H,1-2,5,7,9H2,(H2,20,22,25)
InChIKeyWMIDYXZSGFDQEI-UHFFFAOYSA-N
XLogP2.11
TPSA86.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[amino(pyridin-2-yl)methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The IUPAC name of N-[amino(pyridin-2-yl)methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 143868545) is N-[amino(pyridin-2-yl)methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.
What is the SMILES notation for N-[amino(pyridin-2-yl)methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The canonical SMILES for N-[amino(pyridin-2-yl)methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is N/C(=N\C(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)c1ccccn1.
What is the InChIKey of N-[amino(pyridin-2-yl)methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is WMIDYXZSGFDQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c17-16(18,19)14-10-5-1-2-7-12(10)24(23-14)9-13(25)22-15(20)11-6-3-4-8-21-11/h3-4,6,8H,1-2,5,7,9H2,(H2,20,22,25).
What are the key properties of N-[amino(pyridin-2-yl)methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
N-[amino(pyridin-2-yl)methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 351.33 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(pyridin-2-yl)methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 143868545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).