N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide

C20H22BrN3O2S — CID 19491233

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
SMILESCCn1ncc(Br)c1CN(C)C(=O)c1cc(COc2cccc(C)c2)cs1
InChIInChI=1S/C20H22BrN3O2S/c1-4-24-18(17(21)10-22-24)11-23(3)20(25)19-9-15(13-27-19)12-26-16-7-5-6-14(2)8-16/h5-10,13H,4,11-12H2,1-3H3
InChIKeyDLJAJJHHVHPWIN-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.89
Rot. Bonds7

About N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19491233) has the molecular formula C20H22BrN3O2S and a molecular weight of 448.39 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
PubChem CID19491233
Molecular FormulaC20H22BrN3O2S
Molecular Weight448.39 g/mol
Exact Mass447.06
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
SMILESCCn1ncc(Br)c1CN(C)C(=O)c1cc(COc2cccc(C)c2)cs1
InChIInChI=1S/C20H22BrN3O2S/c1-4-24-18(17(21)10-22-24)11-23(3)20(25)19-9-15(13-27-19)12-26-16-7-5-6-14(2)8-16/h5-10,13H,4,11-12H2,1-3H3
InChIKeyDLJAJJHHVHPWIN-UHFFFAOYSA-N
XLogP4.89
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-ethylpyrazol-3-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19491225
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(3,4-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide
CID 19481755
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide
CID 19499092
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenoxy)methyl]-N-methylthiophene-2-carboxamide
CID 19502981
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(2,5-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide
CID 19471731
4-[(3,4-dimethylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide
CID 19471966
4-[(2,5-dimethylphenoxy)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide
CID 19471628
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide
CID 19460297
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2,4-trimethylbenzamide
CID 19460411
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide
CID 19460406
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-difluorophenoxy)methyl]-N-methylthiophene-2-carboxamide
CID 19469801
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(3-chlorophenoxy)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 19444119

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide (CID 19491233) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide is CCn1ncc(Br)c1CN(C)C(=O)c1cc(COc2cccc(C)c2)cs1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is DLJAJJHHVHPWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2S/c1-4-24-18(17(21)10-22-24)11-23(3)20(25)19-9-15(13-27-19)12-26-16-7-5-6-14(2)8-16/h5-10,13H,4,11-12H2,1-3H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 448.39 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19491233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).