4-(2-bromophenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide

C21H22BrN3O2 — CID 47040146

IUPAC4-(2-bromophenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
SMILESO=C(CCCOc1ccccc1Br)NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C21H22BrN3O2/c22-19-5-1-2-6-20(19)27-14-3-7-21(26)23-15-17-8-10-18(11-9-17)16-25-13-4-12-24-25/h1-2,4-6,8-13H,3,7,14-16H2,(H,23,26)
InChIKeyXHXDBGFUAGZACR-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.17
Rot. Bonds9

About 4-(2-bromophenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide

4-(2-bromophenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 47040146) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 4-(2-bromophenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(2-bromophenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID47040146
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC Name4-(2-bromophenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
SMILESO=C(CCCOc1ccccc1Br)NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C21H22BrN3O2/c22-19-5-1-2-6-20(19)27-14-3-7-21(26)23-15-17-8-10-18(11-9-17)16-25-13-4-12-24-25/h1-2,4-6,8-13H,3,7,14-16H2,(H,23,26)
InChIKeyXHXDBGFUAGZACR-UHFFFAOYSA-N
XLogP4.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dimethylphenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 55595653
4-(2-ethoxyphenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]butanamide
CID 55746982
2-methylsulfanyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 47125027
4-(2-bromophenoxy)-N-(2-imidazol-1-ylethyl)butanamide
CID 47040734
N-(1-benzofuran-6-ylmethyl)-4-(2-bromophenoxy)butanamide
CID 166213010
N-benzyl-4-(2-ethoxyphenoxy)butanamide
CID 78774394
4-(2-aminophenoxy)-N-[(4-chlorophenyl)methyl]butanamide
CID 84555813
N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 25404296
N-(2-acetamidoethyl)-4-(2-bromophenoxy)butanamide
CID 47038930
N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-naphthalen-1-yloxybutanamide
CID 60514201
2-[(4-chlorophenyl)methoxy]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 16573030
4-(2-bromophenoxy)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]butanamide
CID 55741890

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-(2-bromophenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide (CID 47040146) is 4-(2-bromophenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(2-bromophenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(2-bromophenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide is O=C(CCCOc1ccccc1Br)NCc1ccc(Cn2cccn2)cc1.
What is the InChIKey of 4-(2-bromophenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is XHXDBGFUAGZACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c22-19-5-1-2-6-20(19)27-14-3-7-21(26)23-15-17-8-10-18(11-9-17)16-25-13-4-12-24-25/h1-2,4-6,8-13H,3,7,14-16H2,(H,23,26).
What are the key properties of 4-(2-bromophenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide?
4-(2-bromophenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 428.33 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 47040146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).