2-(4-iodo-2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

C11H8F3IN2O — CID 1003669

IUPAC2-(4-iodo-2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C11H8F3IN2O/c1-6-4-7(15)2-3-8(6)17-10(18)5-9(16-17)11(12,13)14/h2-5,16H,1H3
InChIKeyRDXDIPPVTHMTNU-UHFFFAOYSA-N
MW368.10 g/mol
LogP3.10
Rot. Bonds1

About 2-(4-iodo-2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

2-(4-iodo-2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 1003669) has the molecular formula C11H8F3IN2O and a molecular weight of 368.10 g/mol. Its IUPAC name is 2-(4-iodo-2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-iodo-2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID1003669
Molecular FormulaC11H8F3IN2O
Molecular Weight368.10 g/mol
Exact Mass367.96
IUPAC Name2-(4-iodo-2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C11H8F3IN2O/c1-6-4-7(15)2-3-8(6)17-10(18)5-9(16-17)11(12,13)14/h2-5,16H,1H3
InChIKeyRDXDIPPVTHMTNU-UHFFFAOYSA-N
XLogP3.10
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.10
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(4-iodo-2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 1003669) is 2-(4-iodo-2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-iodo-2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-iodo-2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O.
What is the InChIKey of 2-(4-iodo-2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is RDXDIPPVTHMTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3IN2O/c1-6-4-7(15)2-3-8(6)17-10(18)5-9(16-17)11(12,13)14/h2-5,16H,1H3.
What are the key properties of 2-(4-iodo-2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(4-iodo-2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 368.10 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 1003669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).