2-phenyl-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

C17H13F3N4O — CID 1487930

IUPAC2-phenyl-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(/C=N/Cc2cccnc2)c(C(F)(F)F)[nH]n1-c1ccccc1
InChIInChI=1S/C17H13F3N4O/c18-17(19,20)15-14(11-22-10-12-5-4-8-21-9-12)16(25)24(23-15)13-6-2-1-3-7-13/h1-9,11,23H,10H2/b22-11+
InChIKeyBGVJTESGUDJUNL-SSDVNMTOSA-N
MW346.31 g/mol
LogP3.20
Rot. Bonds4

About 2-phenyl-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

2-phenyl-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 1487930) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is 2-phenyl-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-phenyl-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID1487930
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name2-phenyl-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(/C=N/Cc2cccnc2)c(C(F)(F)F)[nH]n1-c1ccccc1
InChIInChI=1S/C17H13F3N4O/c18-17(19,20)15-14(11-22-10-12-5-4-8-21-9-12)16(25)24(23-15)13-6-2-1-3-7-13/h1-9,11,23H,10H2/b22-11+
InChIKeyBGVJTESGUDJUNL-SSDVNMTOSA-N
XLogP3.20
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-phenyl-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-phenyl-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 1487930) is 2-phenyl-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-phenyl-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-phenyl-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1c(/C=N/Cc2cccnc2)c(C(F)(F)F)[nH]n1-c1ccccc1.
What is the InChIKey of 2-phenyl-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is BGVJTESGUDJUNL-SSDVNMTOSA-N. The full InChI is InChI=1S/C17H13F3N4O/c18-17(19,20)15-14(11-22-10-12-5-4-8-21-9-12)16(25)24(23-15)13-6-2-1-3-7-13/h1-9,11,23H,10H2/b22-11+.
What are the key properties of 2-phenyl-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-phenyl-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 346.31 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 1487930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).