2-[(4-bromophenyl)methyl]-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one

C12H10BrF3N2O — CID 63743931

IUPAC2-[(4-bromophenyl)methyl]-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESCC1C(=O)N(Cc2ccc(Br)cc2)N=C1C(F)(F)F
InChIInChI=1S/C12H10BrF3N2O/c1-7-10(12(14,15)16)17-18(11(7)19)6-8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3
InChIKeyUAXUQHYSUJEHNF-UHFFFAOYSA-N
MW335.12 g/mol
LogP3.35
Rot. Bonds2

About 2-[(4-bromophenyl)methyl]-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one

2-[(4-bromophenyl)methyl]-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one (PubChem CID 63743931) has the molecular formula C12H10BrF3N2O and a molecular weight of 335.12 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one
PubChem CID63743931
Molecular FormulaC12H10BrF3N2O
Molecular Weight335.12 g/mol
Exact Mass333.99
IUPAC Name2-[(4-bromophenyl)methyl]-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESCC1C(=O)N(Cc2ccc(Br)cc2)N=C1C(F)(F)F
InChIInChI=1S/C12H10BrF3N2O/c1-7-10(12(14,15)16)17-18(11(7)19)6-8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3
InChIKeyUAXUQHYSUJEHNF-UHFFFAOYSA-N
XLogP3.35
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one (CID 63743931) is 2-[(4-bromophenyl)methyl]-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one is CC1C(=O)N(Cc2ccc(Br)cc2)N=C1C(F)(F)F.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The InChIKey is UAXUQHYSUJEHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O/c1-7-10(12(14,15)16)17-18(11(7)19)6-8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
2-[(4-bromophenyl)methyl]-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one has a molecular weight of 335.12 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 63743931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).