[3,5-diamino-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]-pyridin-4-ylmethanone

C16H12F3N7O — CID 1494797

IUPAC[3,5-diamino-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]-pyridin-4-ylmethanone
SMILESNc1nn(C(=O)c2ccncc2)c(N)c1/N=N/c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3N7O/c17-16(18,19)10-3-1-2-4-11(10)23-24-12-13(20)25-26(14(12)21)15(27)9-5-7-22-8-6-9/h1-8H,21H2,(H2,20,25)/b24-23+
InChIKeyIEFHORCAFCCUIM-WCWDXBQESA-N
MW375.31 g/mol
LogP3.57
Rot. Bonds3

About [3,5-diamino-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]-pyridin-4-ylmethanone

[3,5-diamino-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]-pyridin-4-ylmethanone (PubChem CID 1494797) has the molecular formula C16H12F3N7O and a molecular weight of 375.31 g/mol. Its IUPAC name is [3,5-diamino-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[3,5-diamino-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]-pyridin-4-ylmethanone
PubChem CID1494797
Molecular FormulaC16H12F3N7O
Molecular Weight375.31 g/mol
Exact Mass375.11
IUPAC Name[3,5-diamino-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]-pyridin-4-ylmethanone
SMILESNc1nn(C(=O)c2ccncc2)c(N)c1/N=N/c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3N7O/c17-16(18,19)10-3-1-2-4-11(10)23-24-12-13(20)25-26(14(12)21)15(27)9-5-7-22-8-6-9/h1-8H,21H2,(H2,20,25)/b24-23+
InChIKeyIEFHORCAFCCUIM-WCWDXBQESA-N
XLogP3.57
TPSA124.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-diamino-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [3,5-diamino-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]-pyridin-4-ylmethanone (CID 1494797) is [3,5-diamino-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [3,5-diamino-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [3,5-diamino-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]-pyridin-4-ylmethanone is Nc1nn(C(=O)c2ccncc2)c(N)c1/N=N/c1ccccc1C(F)(F)F.
What is the InChIKey of [3,5-diamino-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]-pyridin-4-ylmethanone?
The InChIKey is IEFHORCAFCCUIM-WCWDXBQESA-N. The full InChI is InChI=1S/C16H12F3N7O/c17-16(18,19)10-3-1-2-4-11(10)23-24-12-13(20)25-26(14(12)21)15(27)9-5-7-22-8-6-9/h1-8H,21H2,(H2,20,25)/b24-23+.
What are the key properties of [3,5-diamino-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]-pyridin-4-ylmethanone?
[3,5-diamino-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]-pyridin-4-ylmethanone has a molecular weight of 375.31 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-diamino-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 1494797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).