4-(3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C16H10ClF3N2O — CID 1486556

IUPAC4-(3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESO=c1c(-c2cccc(Cl)c2)c[nH]n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H10ClF3N2O/c17-12-5-1-3-10(7-12)14-9-21-22(15(14)23)13-6-2-4-11(8-13)16(18,19)20/h1-9,21H
InChIKeyPBEMXBIJVNPFDL-UHFFFAOYSA-N
MW338.72 g/mol
LogP4.50
Rot. Bonds2

About 4-(3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

4-(3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 1486556) has the molecular formula C16H10ClF3N2O and a molecular weight of 338.72 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID1486556
Molecular FormulaC16H10ClF3N2O
Molecular Weight338.72 g/mol
Exact Mass338.04
IUPAC Name4-(3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESO=c1c(-c2cccc(Cl)c2)c[nH]n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H10ClF3N2O/c17-12-5-1-3-10(7-12)14-9-21-22(15(14)23)13-6-2-4-11(8-13)16(18,19)20/h1-9,21H
InChIKeyPBEMXBIJVNPFDL-UHFFFAOYSA-N
XLogP4.50
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.72
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 4-(3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 1486556) is 4-(3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-(3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-(3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is O=c1c(-c2cccc(Cl)c2)c[nH]n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is PBEMXBIJVNPFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O/c17-12-5-1-3-10(7-12)14-9-21-22(15(14)23)13-6-2-4-11(8-13)16(18,19)20/h1-9,21H.
What are the key properties of 4-(3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
4-(3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 338.72 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 1486556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).