3-(2-bromophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]propanamide

C20H22BrN3OS — CID 122264757

IUPAC3-(2-bromophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]propanamide
SMILESCc1cc(C)n(C(CNC(=O)CCc2ccccc2Br)c2cccs2)n1
InChIInChI=1S/C20H22BrN3OS/c1-14-12-15(2)24(23-14)18(19-8-5-11-26-19)13-22-20(25)10-9-16-6-3-4-7-17(16)21/h3-8,11-12,18H,9-10,13H2,1-2H3,(H,22,25)
InChIKeyQOIHWKJDUOABDG-UHFFFAOYSA-N
MW432.39 g/mol
LogP4.66
Rot. Bonds7

About 3-(2-bromophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]propanamide

3-(2-bromophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]propanamide (PubChem CID 122264757) has the molecular formula C20H22BrN3OS and a molecular weight of 432.39 g/mol. Its IUPAC name is 3-(2-bromophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]propanamide.

Molecular Properties

Compound Name3-(2-bromophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]propanamide
PubChem CID122264757
Molecular FormulaC20H22BrN3OS
Molecular Weight432.39 g/mol
Exact Mass431.07
IUPAC Name3-(2-bromophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]propanamide
SMILESCc1cc(C)n(C(CNC(=O)CCc2ccccc2Br)c2cccs2)n1
InChIInChI=1S/C20H22BrN3OS/c1-14-12-15(2)24(23-14)18(19-8-5-11-26-19)13-22-20(25)10-9-16-6-3-4-7-17(16)21/h3-8,11-12,18H,9-10,13H2,1-2H3,(H,22,25)
InChIKeyQOIHWKJDUOABDG-UHFFFAOYSA-N
XLogP4.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-phenylphenyl)acetamide
CID 122264717
3-(2-bromophenyl)-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)propanamide
CID 122265200
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(2-methoxyphenoxy)acetamide
CID 122264672
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(2-methylphenyl)urea
CID 122244384
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylurea
CID 122264987
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-nitrophenyl)acetamide
CID 122264666
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N'-phenyloxamide
CID 122264911
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-phenylpropyl)urea
CID 122265009
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(2-ethoxyphenyl)urea
CID 122265012
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-methylphenyl)urea
CID 122264994
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N'-(4-methylphenyl)oxamide
CID 122264916
N'-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 122264923

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]propanamide?
The IUPAC name of 3-(2-bromophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]propanamide (CID 122264757) is 3-(2-bromophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]propanamide.
What is the SMILES notation for 3-(2-bromophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]propanamide?
The canonical SMILES for 3-(2-bromophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]propanamide is Cc1cc(C)n(C(CNC(=O)CCc2ccccc2Br)c2cccs2)n1.
What is the InChIKey of 3-(2-bromophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]propanamide?
The InChIKey is QOIHWKJDUOABDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3OS/c1-14-12-15(2)24(23-14)18(19-8-5-11-26-19)13-22-20(25)10-9-16-6-3-4-7-17(16)21/h3-8,11-12,18H,9-10,13H2,1-2H3,(H,22,25).
What are the key properties of 3-(2-bromophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]propanamide?
3-(2-bromophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]propanamide has a molecular weight of 432.39 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]propanamide is sourced from PubChem (CID 122264757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).