4-[(4-chlorophenyl)methyliminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one

C13H11ClF3N3O — CID 1476911

IUPAC4-[(4-chlorophenyl)methyliminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)F)c(/C=N/Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C13H11ClF3N3O/c1-20-12(21)10(11(19-20)13(15,16)17)7-18-6-8-2-4-9(14)5-3-8/h2-5,7,19H,6H2,1H3/b18-7+
InChIKeySLXHHMCPOLKPPE-CNHKJKLMSA-N
MW317.70 g/mol
LogP3.00
Rot. Bonds3

About 4-[(4-chlorophenyl)methyliminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one

4-[(4-chlorophenyl)methyliminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 1476911) has the molecular formula C13H11ClF3N3O and a molecular weight of 317.70 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyliminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyliminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID1476911
Molecular FormulaC13H11ClF3N3O
Molecular Weight317.70 g/mol
Exact Mass317.05
IUPAC Name4-[(4-chlorophenyl)methyliminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)F)c(/C=N/Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C13H11ClF3N3O/c1-20-12(21)10(11(19-20)13(15,16)17)7-18-6-8-2-4-9(14)5-3-8/h2-5,7,19H,6H2,1H3/b18-7+
InChIKeySLXHHMCPOLKPPE-CNHKJKLMSA-N
XLogP3.00
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.70
LogP ≤ 53.00
H-Bond Donors ≤ 51
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-[(4-chlorophenyl)methyliminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-chlorophenyl)methyliminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 1476911) is 4-[(4-chlorophenyl)methyliminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyliminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyliminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is Cn1[nH]c(C(F)(F)F)c(/C=N/Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 4-[(4-chlorophenyl)methyliminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is SLXHHMCPOLKPPE-CNHKJKLMSA-N. The full InChI is InChI=1S/C13H11ClF3N3O/c1-20-12(21)10(11(19-20)13(15,16)17)7-18-6-8-2-4-9(14)5-3-8/h2-5,7,19H,6H2,1H3/b18-7+.
What are the key properties of 4-[(4-chlorophenyl)methyliminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-[(4-chlorophenyl)methyliminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 317.70 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyliminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 1476911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).