2-(4-bromophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide

C20H20BrN3O2 — CID 27678012

IUPAC2-(4-bromophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C20H20BrN3O2/c1-14-19(15(2)24(23-14)17-6-4-3-5-7-17)12-22-20(25)13-26-18-10-8-16(21)9-11-18/h3-11H,12-13H2,1-2H3,(H,22,25)
InChIKeyQMTIRAJKMZUQMX-UHFFFAOYSA-N
MW414.30 g/mol
LogP3.95
Rot. Bonds6

About 2-(4-bromophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide

2-(4-bromophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide (PubChem CID 27678012) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide
PubChem CID27678012
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name2-(4-bromophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C20H20BrN3O2/c1-14-19(15(2)24(23-14)17-6-4-3-5-7-17)12-22-20(25)13-26-18-10-8-16(21)9-11-18/h3-11H,12-13H2,1-2H3,(H,22,25)
InChIKeyQMTIRAJKMZUQMX-UHFFFAOYSA-N
XLogP3.95
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide (CID 27678012) is 2-(4-bromophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)COc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide?
The InChIKey is QMTIRAJKMZUQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-14-19(15(2)24(23-14)17-6-4-3-5-7-17)12-22-20(25)13-26-18-10-8-16(21)9-11-18/h3-11H,12-13H2,1-2H3,(H,22,25).
What are the key properties of 2-(4-bromophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide?
2-(4-bromophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide has a molecular weight of 414.30 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 27678012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).