2-(4-bromo-3-chlorophenyl)-4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazol-3-one

C13H9BrClF3N2O — CID 21272881

IUPAC2-(4-bromo-3-chlorophenyl)-4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESC=CCc1c(C(F)(F)F)[nH]n(-c2ccc(Br)c(Cl)c2)c1=O
InChIInChI=1S/C13H9BrClF3N2O/c1-2-3-8-11(13(16,17)18)19-20(12(8)21)7-4-5-9(14)10(15)6-7/h2,4-6,19H,1,3H2
InChIKeyBYBLDMMCICLOPL-UHFFFAOYSA-N
MW381.58 g/mol
LogP4.33
Rot. Bonds3

About 2-(4-bromo-3-chlorophenyl)-4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazol-3-one

2-(4-bromo-3-chlorophenyl)-4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 21272881) has the molecular formula C13H9BrClF3N2O and a molecular weight of 381.58 g/mol. Its IUPAC name is 2-(4-bromo-3-chlorophenyl)-4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromo-3-chlorophenyl)-4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID21272881
Molecular FormulaC13H9BrClF3N2O
Molecular Weight381.58 g/mol
Exact Mass379.95
IUPAC Name2-(4-bromo-3-chlorophenyl)-4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESC=CCc1c(C(F)(F)F)[nH]n(-c2ccc(Br)c(Cl)c2)c1=O
InChIInChI=1S/C13H9BrClF3N2O/c1-2-3-8-11(13(16,17)18)19-20(12(8)21)7-4-5-9(14)10(15)6-7/h2,4-6,19H,1,3H2
InChIKeyBYBLDMMCICLOPL-UHFFFAOYSA-N
XLogP4.33
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-chlorophenyl)-4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(4-bromo-3-chlorophenyl)-4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 21272881) is 2-(4-bromo-3-chlorophenyl)-4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-bromo-3-chlorophenyl)-4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-bromo-3-chlorophenyl)-4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazol-3-one is C=CCc1c(C(F)(F)F)[nH]n(-c2ccc(Br)c(Cl)c2)c1=O.
What is the InChIKey of 2-(4-bromo-3-chlorophenyl)-4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is BYBLDMMCICLOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClF3N2O/c1-2-3-8-11(13(16,17)18)19-20(12(8)21)7-4-5-9(14)10(15)6-7/h2,4-6,19H,1,3H2.
What are the key properties of 2-(4-bromo-3-chlorophenyl)-4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(4-bromo-3-chlorophenyl)-4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 381.58 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-chlorophenyl)-4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 21272881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).