4-bromo-1-ethyl-5-(3-methylthiophen-2-yl)pyrazole-3-carboxylic acid

C11H11BrN2O2S — CID 116858349

IUPAC4-bromo-1-ethyl-5-(3-methylthiophen-2-yl)pyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(Br)c1-c1sccc1C
InChIInChI=1S/C11H11BrN2O2S/c1-3-14-9(10-6(2)4-5-17-10)7(12)8(13-14)11(15)16/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyRYCQKOYAYLDNNQ-UHFFFAOYSA-N
MW315.19 g/mol
LogP3.40
Rot. Bonds3

About 4-bromo-1-ethyl-5-(3-methylthiophen-2-yl)pyrazole-3-carboxylic acid

4-bromo-1-ethyl-5-(3-methylthiophen-2-yl)pyrazole-3-carboxylic acid (PubChem CID 116858349) has the molecular formula C11H11BrN2O2S and a molecular weight of 315.19 g/mol. Its IUPAC name is 4-bromo-1-ethyl-5-(3-methylthiophen-2-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-ethyl-5-(3-methylthiophen-2-yl)pyrazole-3-carboxylic acid
PubChem CID116858349
Molecular FormulaC11H11BrN2O2S
Molecular Weight315.19 g/mol
Exact Mass313.97
IUPAC Name4-bromo-1-ethyl-5-(3-methylthiophen-2-yl)pyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(Br)c1-c1sccc1C
InChIInChI=1S/C11H11BrN2O2S/c1-3-14-9(10-6(2)4-5-17-10)7(12)8(13-14)11(15)16/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyRYCQKOYAYLDNNQ-UHFFFAOYSA-N
XLogP3.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-5-(3-methylthiophen-2-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-1-ethyl-5-(3-methylthiophen-2-yl)pyrazole-3-carboxylic acid (CID 116858349) is 4-bromo-1-ethyl-5-(3-methylthiophen-2-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-1-ethyl-5-(3-methylthiophen-2-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-1-ethyl-5-(3-methylthiophen-2-yl)pyrazole-3-carboxylic acid is CCn1nc(C(=O)O)c(Br)c1-c1sccc1C.
What is the InChIKey of 4-bromo-1-ethyl-5-(3-methylthiophen-2-yl)pyrazole-3-carboxylic acid?
The InChIKey is RYCQKOYAYLDNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2S/c1-3-14-9(10-6(2)4-5-17-10)7(12)8(13-14)11(15)16/h4-5H,3H2,1-2H3,(H,15,16).
What are the key properties of 4-bromo-1-ethyl-5-(3-methylthiophen-2-yl)pyrazole-3-carboxylic acid?
4-bromo-1-ethyl-5-(3-methylthiophen-2-yl)pyrazole-3-carboxylic acid has a molecular weight of 315.19 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-5-(3-methylthiophen-2-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 116858349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).