2-(4-bromophenoxy)-N-[1-(cyanomethyl)pyrazol-3-yl]acetamide

C13H11BrN4O2 — CID 95754718

IUPAC2-(4-bromophenoxy)-N-[1-(cyanomethyl)pyrazol-3-yl]acetamide
SMILESN#CCn1ccc(NC(=O)COc2ccc(Br)cc2)n1
InChIInChI=1S/C13H11BrN4O2/c14-10-1-3-11(4-2-10)20-9-13(19)16-12-5-7-18(17-12)8-6-15/h1-5,7H,8-9H2,(H,16,17,19)
InChIKeySZYBJIFPUNSRJD-UHFFFAOYSA-N
MW335.16 g/mol
LogP2.19
Rot. Bonds5

About 2-(4-bromophenoxy)-N-[1-(cyanomethyl)pyrazol-3-yl]acetamide

2-(4-bromophenoxy)-N-[1-(cyanomethyl)pyrazol-3-yl]acetamide (PubChem CID 95754718) has the molecular formula C13H11BrN4O2 and a molecular weight of 335.16 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[1-(cyanomethyl)pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[1-(cyanomethyl)pyrazol-3-yl]acetamide
PubChem CID95754718
Molecular FormulaC13H11BrN4O2
Molecular Weight335.16 g/mol
Exact Mass334.01
IUPAC Name2-(4-bromophenoxy)-N-[1-(cyanomethyl)pyrazol-3-yl]acetamide
SMILESN#CCn1ccc(NC(=O)COc2ccc(Br)cc2)n1
InChIInChI=1S/C13H11BrN4O2/c14-10-1-3-11(4-2-10)20-9-13(19)16-12-5-7-18(17-12)8-6-15/h1-5,7H,8-9H2,(H,16,17,19)
InChIKeySZYBJIFPUNSRJD-UHFFFAOYSA-N
XLogP2.19
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenoxy)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19283650
N-(4-bromophenyl)-2-(4-cyanophenoxy)acetamide
CID 7818711
N-[1-(cyanomethyl)pyrazol-3-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 95754706
N-(4-bromophenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 3473577
2-(4-bromophenoxy)-N-(5-bromo-1,3-thiazol-2-yl)acetamide
CID 35524705
2-(4-methoxyphenoxy)-N-(1-methylpyrazol-3-yl)acetamide
CID 51228906
4-bromo-N-[1-(cyanomethyl)pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide
CID 95754828
N-[1-(cyanomethyl)pyrazol-3-yl]-4-ethoxybenzenesulfonamide
CID 110281530
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 8941088
N-(4-acetamidophenyl)-2-(4-bromophenoxy)acetamide
CID 1097313
2-(3-bromophenoxy)-N-(1-methylpyrazol-3-yl)acetamide
CID 7638236
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-(4-cyanophenoxy)acetamide
CID 7504756

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[1-(cyanomethyl)pyrazol-3-yl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[1-(cyanomethyl)pyrazol-3-yl]acetamide (CID 95754718) is 2-(4-bromophenoxy)-N-[1-(cyanomethyl)pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[1-(cyanomethyl)pyrazol-3-yl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[1-(cyanomethyl)pyrazol-3-yl]acetamide is N#CCn1ccc(NC(=O)COc2ccc(Br)cc2)n1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[1-(cyanomethyl)pyrazol-3-yl]acetamide?
The InChIKey is SZYBJIFPUNSRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O2/c14-10-1-3-11(4-2-10)20-9-13(19)16-12-5-7-18(17-12)8-6-15/h1-5,7H,8-9H2,(H,16,17,19).
What are the key properties of 2-(4-bromophenoxy)-N-[1-(cyanomethyl)pyrazol-3-yl]acetamide?
2-(4-bromophenoxy)-N-[1-(cyanomethyl)pyrazol-3-yl]acetamide has a molecular weight of 335.16 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[1-(cyanomethyl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 95754718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).