4-chloro-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one

C10H6ClF3N2O — CID 19430068

IUPAC4-chloro-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(Cl)c(C(F)(F)F)[nH]n1-c1ccccc1
InChIInChI=1S/C10H6ClF3N2O/c11-7-8(10(12,13)14)15-16(9(7)17)6-4-2-1-3-5-6/h1-5,15H
InChIKeyGBBHCFMBXWHAAI-UHFFFAOYSA-N
MW262.62 g/mol
LogP2.84
Rot. Bonds1

About 4-chloro-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one

4-chloro-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 19430068) has the molecular formula C10H6ClF3N2O and a molecular weight of 262.62 g/mol. Its IUPAC name is 4-chloro-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-chloro-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID19430068
Molecular FormulaC10H6ClF3N2O
Molecular Weight262.62 g/mol
Exact Mass262.01
IUPAC Name4-chloro-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(Cl)c(C(F)(F)F)[nH]n1-c1ccccc1
InChIInChI=1S/C10H6ClF3N2O/c11-7-8(10(12,13)14)15-16(9(7)17)6-4-2-1-3-5-6/h1-5,15H
InChIKeyGBBHCFMBXWHAAI-UHFFFAOYSA-N
XLogP2.84
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.62
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-chloro-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 19430068) is 4-chloro-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-chloro-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-chloro-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1c(Cl)c(C(F)(F)F)[nH]n1-c1ccccc1.
What is the InChIKey of 4-chloro-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is GBBHCFMBXWHAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3N2O/c11-7-8(10(12,13)14)15-16(9(7)17)6-4-2-1-3-5-6/h1-5,15H.
What are the key properties of 4-chloro-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-chloro-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 262.62 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 19430068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).