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

C12H9ClF3N3O — CID 3825304

IUPAC4-[(4-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/C=N/Cc1ccc(Cl)cc1
InChIInChI=1S/C12H9ClF3N3O/c13-8-3-1-7(2-4-8)5-17-6-9-10(12(14,15)16)18-19-11(9)20/h1-4,6H,5H2,(H2,18,19,20)/b17-6+
InChIKeyYVSOREQLUIJAKJ-UBKPWBPPSA-N
MW303.67 g/mol
LogP2.99
Rot. Bonds3

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

4-[(4-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 3825304) has the molecular formula C12H9ClF3N3O and a molecular weight of 303.67 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID3825304
Molecular FormulaC12H9ClF3N3O
Molecular Weight303.67 g/mol
Exact Mass303.04
IUPAC Name4-[(4-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/C=N/Cc1ccc(Cl)cc1
InChIInChI=1S/C12H9ClF3N3O/c13-8-3-1-7(2-4-8)5-17-6-9-10(12(14,15)16)18-19-11(9)20/h1-4,6H,5H2,(H2,18,19,20)/b17-6+
InChIKeyYVSOREQLUIJAKJ-UBKPWBPPSA-N
XLogP2.99
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.67
LogP ≤ 52.99
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 4-[(4-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 3825304) is 4-[(4-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(C(F)(F)F)c1/C=N/Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is YVSOREQLUIJAKJ-UBKPWBPPSA-N. The full InChI is InChI=1S/C12H9ClF3N3O/c13-8-3-1-7(2-4-8)5-17-6-9-10(12(14,15)16)18-19-11(9)20/h1-4,6H,5H2,(H2,18,19,20)/b17-6+.
What are the key properties of 4-[(4-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(4-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 303.67 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3825304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).