2-bromo-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide

C18H16BrN3O — CID 139416919

IUPAC2-bromo-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
SMILESCn1cc(-c2ccc(NC(=O)C(Br)c3ccccc3)cc2)cn1
InChIInChI=1S/C18H16BrN3O/c1-22-12-15(11-20-22)13-7-9-16(10-8-13)21-18(23)17(19)14-5-3-2-4-6-14/h2-12,17H,1H3,(H,21,23)
InChIKeyQFZDFCUZHGDRAK-UHFFFAOYSA-N
MW370.25 g/mol
LogP4.16
Rot. Bonds4

About 2-bromo-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide

2-bromo-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide (PubChem CID 139416919) has the molecular formula C18H16BrN3O and a molecular weight of 370.25 g/mol. Its IUPAC name is 2-bromo-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-bromo-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
PubChem CID139416919
Molecular FormulaC18H16BrN3O
Molecular Weight370.25 g/mol
Exact Mass369.05
IUPAC Name2-bromo-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
SMILESCn1cc(-c2ccc(NC(=O)C(Br)c3ccccc3)cc2)cn1
InChIInChI=1S/C18H16BrN3O/c1-22-12-15(11-20-22)13-7-9-16(10-8-13)21-18(23)17(19)14-5-3-2-4-6-14/h2-12,17H,1H3,(H,21,23)
InChIKeyQFZDFCUZHGDRAK-UHFFFAOYSA-N
XLogP4.16
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide?
The IUPAC name of 2-bromo-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide (CID 139416919) is 2-bromo-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide.
What is the SMILES notation for 2-bromo-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide?
The canonical SMILES for 2-bromo-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide is Cn1cc(-c2ccc(NC(=O)C(Br)c3ccccc3)cc2)cn1.
What is the InChIKey of 2-bromo-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide?
The InChIKey is QFZDFCUZHGDRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O/c1-22-12-15(11-20-22)13-7-9-16(10-8-13)21-18(23)17(19)14-5-3-2-4-6-14/h2-12,17H,1H3,(H,21,23).
What are the key properties of 2-bromo-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide?
2-bromo-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide has a molecular weight of 370.25 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 139416919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).