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

C11H7ClF3N3O — CID 3726879

IUPAC4-[(4-chlorophenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/C=N/c1ccc(Cl)cc1
InChIInChI=1S/C11H7ClF3N3O/c12-6-1-3-7(4-2-6)16-5-8-9(11(13,14)15)17-18-10(8)19/h1-5H,(H2,17,18,19)/b16-5+
InChIKeyGKVMRXYGMNYRSV-FZSIALSZSA-N
MW289.64 g/mol
LogP3.13
Rot. Bonds2

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

4-[(4-chlorophenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 3726879) has the molecular formula C11H7ClF3N3O and a molecular weight of 289.64 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID3726879
Molecular FormulaC11H7ClF3N3O
Molecular Weight289.64 g/mol
Exact Mass289.02
IUPAC Name4-[(4-chlorophenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/C=N/c1ccc(Cl)cc1
InChIInChI=1S/C11H7ClF3N3O/c12-6-1-3-7(4-2-6)16-5-8-9(11(13,14)15)17-18-10(8)19/h1-5H,(H2,17,18,19)/b16-5+
InChIKeyGKVMRXYGMNYRSV-FZSIALSZSA-N
XLogP3.13
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.64
LogP ≤ 53.13
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)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-chlorophenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 3726879) is 4-[(4-chlorophenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-chlorophenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-chlorophenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(C(F)(F)F)c1/C=N/c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is GKVMRXYGMNYRSV-FZSIALSZSA-N. The full InChI is InChI=1S/C11H7ClF3N3O/c12-6-1-3-7(4-2-6)16-5-8-9(11(13,14)15)17-18-10(8)19/h1-5H,(H2,17,18,19)/b16-5+.
What are the key properties of 4-[(4-chlorophenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(4-chlorophenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 289.64 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3726879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).