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

C12H9ClF3N3O — CID 1476903

IUPAC4-[(4-chlorophenyl)iminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)F)c(/C=N/c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C12H9ClF3N3O/c1-19-11(20)9(10(18-19)12(14,15)16)6-17-8-4-2-7(13)3-5-8/h2-6,18H,1H3/b17-6+
InChIKeyBYSHKCRFJPCFOV-UBKPWBPPSA-N
MW303.67 g/mol
LogP3.14
Rot. Bonds2

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

4-[(4-chlorophenyl)iminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 1476903) has the molecular formula C12H9ClF3N3O and a molecular weight of 303.67 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)iminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)iminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID1476903
Molecular FormulaC12H9ClF3N3O
Molecular Weight303.67 g/mol
Exact Mass303.04
IUPAC Name4-[(4-chlorophenyl)iminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)F)c(/C=N/c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C12H9ClF3N3O/c1-19-11(20)9(10(18-19)12(14,15)16)6-17-8-4-2-7(13)3-5-8/h2-6,18H,1H3/b17-6+
InChIKeyBYSHKCRFJPCFOV-UBKPWBPPSA-N
XLogP3.14
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.67
LogP ≤ 53.14
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)iminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-chlorophenyl)iminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 1476903) is 4-[(4-chlorophenyl)iminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-chlorophenyl)iminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-chlorophenyl)iminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is Cn1[nH]c(C(F)(F)F)c(/C=N/c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 4-[(4-chlorophenyl)iminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is BYSHKCRFJPCFOV-UBKPWBPPSA-N. The full InChI is InChI=1S/C12H9ClF3N3O/c1-19-11(20)9(10(18-19)12(14,15)16)6-17-8-4-2-7(13)3-5-8/h2-6,18H,1H3/b17-6+.
What are the key properties of 4-[(4-chlorophenyl)iminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-[(4-chlorophenyl)iminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 303.67 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)iminomethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 1476903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).