[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C18H15BrN2O3S — CID 2093896

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)c3ccc(Br)s3)cc2)n1
InChIInChI=1S/C18H15BrN2O3S/c1-11-9-12(2)21(20-11)14-5-3-13(4-6-14)18(23)24-10-15(22)16-7-8-17(19)25-16/h3-9H,10H2,1-2H3
InChIKeyCYGWXANUBOZIOG-UHFFFAOYSA-N
MW419.30 g/mol
LogP4.35
Rot. Bonds5

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2093896) has the molecular formula C18H15BrN2O3S and a molecular weight of 419.30 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2093896
Molecular FormulaC18H15BrN2O3S
Molecular Weight419.30 g/mol
Exact Mass418.00
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)c3ccc(Br)s3)cc2)n1
InChIInChI=1S/C18H15BrN2O3S/c1-11-9-12(2)21(20-11)14-5-3-13(4-6-14)18(23)24-10-15(22)16-7-8-17(19)25-16/h3-9H,10H2,1-2H3
InChIKeyCYGWXANUBOZIOG-UHFFFAOYSA-N
XLogP4.35
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2093896) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)c3ccc(Br)s3)cc2)n1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is CYGWXANUBOZIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3S/c1-11-9-12(2)21(20-11)14-5-3-13(4-6-14)18(23)24-10-15(22)16-7-8-17(19)25-16/h3-9H,10H2,1-2H3.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 419.30 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2093896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).