N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]acetamide

C12H12BrN3O — CID 1246322

IUPACN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]acetamide
SMILESCC(=O)Nc1cnn(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C12H12BrN3O/c1-9(17)15-12-6-14-16(8-12)7-10-2-4-11(13)5-3-10/h2-6,8H,7H2,1H3,(H,15,17)
InChIKeySEBXRHDJVGGERV-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.65
Rot. Bonds3

About N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]acetamide

N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]acetamide (PubChem CID 1246322) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]acetamide
PubChem CID1246322
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]acetamide
SMILESCC(=O)Nc1cnn(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C12H12BrN3O/c1-9(17)15-12-6-14-16(8-12)7-10-2-4-11(13)5-3-10/h2-6,8H,7H2,1H3,(H,15,17)
InChIKeySEBXRHDJVGGERV-UHFFFAOYSA-N
XLogP2.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.65
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]acetamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]acetamide (CID 1246322) is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]acetamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]acetamide is CC(=O)Nc1cnn(Cc2ccc(Br)cc2)c1.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]acetamide?
The InChIKey is SEBXRHDJVGGERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c1-9(17)15-12-6-14-16(8-12)7-10-2-4-11(13)5-3-10/h2-6,8H,7H2,1H3,(H,15,17).
What are the key properties of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]acetamide?
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]acetamide has a molecular weight of 294.15 g/mol, XLogP of 2.65, 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]acetamide is sourced from PubChem (CID 1246322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).