5-methyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one

C13H12F3N3O — CID 1487865

IUPAC5-methyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/C=N/Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O/c1-8-11(12(20)19-18-8)7-17-6-9-3-2-4-10(5-9)13(14,15)16/h2-5,7H,6H2,1H3,(H2,18,19,20)/b17-7+
InChIKeyKTIPSLZAUBKYDR-REZTVBANSA-N
MW283.25 g/mol
LogP2.65
Rot. Bonds3

About 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one

5-methyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one (PubChem CID 1487865) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one
PubChem CID1487865
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name5-methyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/C=N/Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O/c1-8-11(12(20)19-18-8)7-17-6-9-3-2-4-10(5-9)13(14,15)16/h2-5,7H,6H2,1H3,(H2,18,19,20)/b17-7+
InChIKeyKTIPSLZAUBKYDR-REZTVBANSA-N
XLogP2.65
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one (CID 1487865) is 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1/C=N/Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is KTIPSLZAUBKYDR-REZTVBANSA-N. The full InChI is InChI=1S/C13H12F3N3O/c1-8-11(12(20)19-18-8)7-17-6-9-3-2-4-10(5-9)13(14,15)16/h2-5,7H,6H2,1H3,(H2,18,19,20)/b17-7+.
What are the key properties of 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one?
5-methyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 283.25 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 1487865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).