N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide

C20H19BrClN3O2 — CID 19333126

IUPACN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide
SMILESCCn1cc(Br)c(CNC(=O)c2cccc(COc3ccccc3Cl)c2)n1
InChIInChI=1S/C20H19BrClN3O2/c1-2-25-12-16(21)18(24-25)11-23-20(26)15-7-5-6-14(10-15)13-27-19-9-4-3-8-17(19)22/h3-10,12H,2,11,13H2,1H3,(H,23,26)
InChIKeyIODRKXSTINSLPG-UHFFFAOYSA-N
MW448.75 g/mol
LogP4.83
Rot. Bonds7

About N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide (PubChem CID 19333126) has the molecular formula C20H19BrClN3O2 and a molecular weight of 448.75 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide
PubChem CID19333126
Molecular FormulaC20H19BrClN3O2
Molecular Weight448.75 g/mol
Exact Mass447.03
IUPAC NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide
SMILESCCn1cc(Br)c(CNC(=O)c2cccc(COc3ccccc3Cl)c2)n1
InChIInChI=1S/C20H19BrClN3O2/c1-2-25-12-16(21)18(24-25)11-23-20(26)15-7-5-6-14(10-15)13-27-19-9-4-3-8-17(19)22/h3-10,12H,2,11,13H2,1H3,(H,23,26)
InChIKeyIODRKXSTINSLPG-UHFFFAOYSA-N
XLogP4.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.75
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19333202
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide
CID 19333135
3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290622
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide
CID 19332939
3-[(2-chlorophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19329189
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19333252
3-[(2-bromophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292346
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19323046
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(2-bromophenoxy)methyl]benzamide
CID 19345085
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]benzamide
CID 19296844
3-[(2-chlorophenoxy)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]benzamide
CID 19340497
3-[(2-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19410119

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide (CID 19333126) is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide is CCn1cc(Br)c(CNC(=O)c2cccc(COc3ccccc3Cl)c2)n1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide?
The InChIKey is IODRKXSTINSLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN3O2/c1-2-25-12-16(21)18(24-25)11-23-20(26)15-7-5-6-14(10-15)13-27-19-9-4-3-8-17(19)22/h3-10,12H,2,11,13H2,1H3,(H,23,26).
What are the key properties of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide?
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide has a molecular weight of 448.75 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide is sourced from PubChem (CID 19333126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).