N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroacetamide

C12H9BrF3N3O — CID 19403956

IUPACN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cnn(Cc2ccc(Br)cc2)c1)C(F)(F)F
InChIInChI=1S/C12H9BrF3N3O/c13-9-3-1-8(2-4-9)6-19-7-10(5-17-19)18-11(20)12(14,15)16/h1-5,7H,6H2,(H,18,20)
InChIKeyAUVWIYBONQCFCS-UHFFFAOYSA-N
MW348.12 g/mol
LogP3.19
Rot. Bonds3

About N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroacetamide

N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 19403956) has the molecular formula C12H9BrF3N3O and a molecular weight of 348.12 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroacetamide
PubChem CID19403956
Molecular FormulaC12H9BrF3N3O
Molecular Weight348.12 g/mol
Exact Mass346.99
IUPAC NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cnn(Cc2ccc(Br)cc2)c1)C(F)(F)F
InChIInChI=1S/C12H9BrF3N3O/c13-9-3-1-8(2-4-9)6-19-7-10(5-17-19)18-11(20)12(14,15)16/h1-5,7H,6H2,(H,18,20)
InChIKeyAUVWIYBONQCFCS-UHFFFAOYSA-N
XLogP3.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.12
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroacetamide (CID 19403956) is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroacetamide is O=C(Nc1cnn(Cc2ccc(Br)cc2)c1)C(F)(F)F.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is AUVWIYBONQCFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3O/c13-9-3-1-8(2-4-9)6-19-7-10(5-17-19)18-11(20)12(14,15)16/h1-5,7H,6H2,(H,18,20).
What are the key properties of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroacetamide?
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 348.12 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 19403956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).