5-[2-(5-chlorothiophen-2-yl)propan-2-yl]-1H-pyrazole-3-carboxylic acid

C11H11ClN2O2S — CID 82488219

IUPAC5-[2-(5-chlorothiophen-2-yl)propan-2-yl]-1H-pyrazole-3-carboxylic acid
SMILESCC(C)(c1cc(C(=O)O)n[nH]1)c1ccc(Cl)s1
InChIInChI=1S/C11H11ClN2O2S/c1-11(2,8-3-4-9(12)17-8)7-5-6(10(15)16)13-14-7/h3-5H,1-2H3,(H,13,14)(H,15,16)
InChIKeyHECWFNJKIXRYPQ-UHFFFAOYSA-N
MW270.74 g/mol
LogP3.15
Rot. Bonds3

About 5-[2-(5-chlorothiophen-2-yl)propan-2-yl]-1H-pyrazole-3-carboxylic acid

5-[2-(5-chlorothiophen-2-yl)propan-2-yl]-1H-pyrazole-3-carboxylic acid (PubChem CID 82488219) has the molecular formula C11H11ClN2O2S and a molecular weight of 270.74 g/mol. Its IUPAC name is 5-[2-(5-chlorothiophen-2-yl)propan-2-yl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(5-chlorothiophen-2-yl)propan-2-yl]-1H-pyrazole-3-carboxylic acid
PubChem CID82488219
Molecular FormulaC11H11ClN2O2S
Molecular Weight270.74 g/mol
Exact Mass270.02
IUPAC Name5-[2-(5-chlorothiophen-2-yl)propan-2-yl]-1H-pyrazole-3-carboxylic acid
SMILESCC(C)(c1cc(C(=O)O)n[nH]1)c1ccc(Cl)s1
InChIInChI=1S/C11H11ClN2O2S/c1-11(2,8-3-4-9(12)17-8)7-5-6(10(15)16)13-14-7/h3-5H,1-2H3,(H,13,14)(H,15,16)
InChIKeyHECWFNJKIXRYPQ-UHFFFAOYSA-N
XLogP3.15
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-chlorothiophen-2-yl)propan-2-yl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-(5-chlorothiophen-2-yl)propan-2-yl]-1H-pyrazole-3-carboxylic acid (CID 82488219) is 5-[2-(5-chlorothiophen-2-yl)propan-2-yl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(5-chlorothiophen-2-yl)propan-2-yl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-(5-chlorothiophen-2-yl)propan-2-yl]-1H-pyrazole-3-carboxylic acid is CC(C)(c1cc(C(=O)O)n[nH]1)c1ccc(Cl)s1.
What is the InChIKey of 5-[2-(5-chlorothiophen-2-yl)propan-2-yl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is HECWFNJKIXRYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S/c1-11(2,8-3-4-9(12)17-8)7-5-6(10(15)16)13-14-7/h3-5H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 5-[2-(5-chlorothiophen-2-yl)propan-2-yl]-1H-pyrazole-3-carboxylic acid?
5-[2-(5-chlorothiophen-2-yl)propan-2-yl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 270.74 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-chlorothiophen-2-yl)propan-2-yl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 82488219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).