4-[(4-bromophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

C11H8BrF3N2O — CID 10805692

IUPAC4-[(4-bromophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1Cc1ccc(Br)cc1
InChIInChI=1S/C11H8BrF3N2O/c12-7-3-1-6(2-4-7)5-8-9(11(13,14)15)16-17-10(8)18/h1-4H,5H2,(H2,16,17,18)
InChIKeyNCSPCNNMXAHPDU-UHFFFAOYSA-N
MW321.10 g/mol
LogP3.08
Rot. Bonds2

About 4-[(4-bromophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

4-[(4-bromophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 10805692) has the molecular formula C11H8BrF3N2O and a molecular weight of 321.10 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID10805692
Molecular FormulaC11H8BrF3N2O
Molecular Weight321.10 g/mol
Exact Mass319.98
IUPAC Name4-[(4-bromophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1Cc1ccc(Br)cc1
InChIInChI=1S/C11H8BrF3N2O/c12-7-3-1-6(2-4-7)5-8-9(11(13,14)15)16-17-10(8)18/h1-4H,5H2,(H2,16,17,18)
InChIKeyNCSPCNNMXAHPDU-UHFFFAOYSA-N
XLogP3.08
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-bromophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 10805692) is 4-[(4-bromophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-bromophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-bromophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(C(F)(F)F)c1Cc1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is NCSPCNNMXAHPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2O/c12-7-3-1-6(2-4-7)5-8-9(11(13,14)15)16-17-10(8)18/h1-4H,5H2,(H2,16,17,18).
What are the key properties of 4-[(4-bromophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(4-bromophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 321.10 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 10805692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).