1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone

C12H7BrF4N2O — CID 63754609

IUPAC1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cnn(Cc2ccc(F)c(Br)c2)c1)C(F)(F)F
InChIInChI=1S/C12H7BrF4N2O/c13-9-3-7(1-2-10(9)14)5-19-6-8(4-18-19)11(20)12(15,16)17/h1-4,6H,5H2
InChIKeyLFLBXTKUCZPNFH-UHFFFAOYSA-N
MW351.10 g/mol
LogP3.58
Rot. Bonds3

About 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone

1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 63754609) has the molecular formula C12H7BrF4N2O and a molecular weight of 351.10 g/mol. Its IUPAC name is 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID63754609
Molecular FormulaC12H7BrF4N2O
Molecular Weight351.10 g/mol
Exact Mass349.97
IUPAC Name1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cnn(Cc2ccc(F)c(Br)c2)c1)C(F)(F)F
InChIInChI=1S/C12H7BrF4N2O/c13-9-3-7(1-2-10(9)14)5-19-6-8(4-18-19)11(20)12(15,16)17/h1-4,6H,5H2
InChIKeyLFLBXTKUCZPNFH-UHFFFAOYSA-N
XLogP3.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.10
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63754789
1-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63753876
1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 103049873
1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 114933974
1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 62730081
1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 43565358
1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 55045761
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone
CID 107886857
2-[4-(2,2,2-trifluoroacetyl)pyrazol-1-yl]acetonitrile
CID 122240567
1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345636
1-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
CID 145294520
1-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63755688

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone (CID 63754609) is 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone is O=C(c1cnn(Cc2ccc(F)c(Br)c2)c1)C(F)(F)F.
What is the InChIKey of 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is LFLBXTKUCZPNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF4N2O/c13-9-3-7(1-2-10(9)14)5-19-6-8(4-18-19)11(20)12(15,16)17/h1-4,6H,5H2.
What are the key properties of 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 351.10 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 63754609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).