4-(pyridin-2-ylmethyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

C11H9F3N4O — CID 4601521

IUPAC4-(pyridin-2-ylmethyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/C=N/Cc1ccccn1
InChIInChI=1S/C11H9F3N4O/c12-11(13,14)9-8(10(19)18-17-9)6-15-5-7-3-1-2-4-16-7/h1-4,6H,5H2,(H2,17,18,19)/b15-6+
InChIKeyBRLYLZXADKAZGQ-GIDUJCDVSA-N
MW270.21 g/mol
LogP1.74
Rot. Bonds3

About 4-(pyridin-2-ylmethyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

4-(pyridin-2-ylmethyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 4601521) has the molecular formula C11H9F3N4O and a molecular weight of 270.21 g/mol. Its IUPAC name is 4-(pyridin-2-ylmethyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(pyridin-2-ylmethyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID4601521
Molecular FormulaC11H9F3N4O
Molecular Weight270.21 g/mol
Exact Mass270.07
IUPAC Name4-(pyridin-2-ylmethyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/C=N/Cc1ccccn1
InChIInChI=1S/C11H9F3N4O/c12-11(13,14)9-8(10(19)18-17-9)6-15-5-7-3-1-2-4-16-7/h1-4,6H,5H2,(H2,17,18,19)/b15-6+
InChIKeyBRLYLZXADKAZGQ-GIDUJCDVSA-N
XLogP1.74
TPSA73.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-ylmethyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(pyridin-2-ylmethyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 4601521) is 4-(pyridin-2-ylmethyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(pyridin-2-ylmethyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(pyridin-2-ylmethyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(C(F)(F)F)c1/C=N/Cc1ccccn1.
What is the InChIKey of 4-(pyridin-2-ylmethyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is BRLYLZXADKAZGQ-GIDUJCDVSA-N. The full InChI is InChI=1S/C11H9F3N4O/c12-11(13,14)9-8(10(19)18-17-9)6-15-5-7-3-1-2-4-16-7/h1-4,6H,5H2,(H2,17,18,19)/b15-6+.
What are the key properties of 4-(pyridin-2-ylmethyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-(pyridin-2-ylmethyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 270.21 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-ylmethyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 4601521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).