4-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid

C9H7ClN2O2S — CID 82477901

IUPAC4-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1-c1ccc(Cl)s1
InChIInChI=1S/C9H7ClN2O2S/c1-4-7(5-2-3-6(10)15-5)8(9(13)14)12-11-4/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyZFSKQJVUGZDZEJ-UHFFFAOYSA-N
MW242.69 g/mol
LogP2.80
Rot. Bonds2

About 4-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid

4-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid (PubChem CID 82477901) has the molecular formula C9H7ClN2O2S and a molecular weight of 242.69 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid
PubChem CID82477901
Molecular FormulaC9H7ClN2O2S
Molecular Weight242.69 g/mol
Exact Mass241.99
IUPAC Name4-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1-c1ccc(Cl)s1
InChIInChI=1S/C9H7ClN2O2S/c1-4-7(5-2-3-6(10)15-5)8(9(13)14)12-11-4/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyZFSKQJVUGZDZEJ-UHFFFAOYSA-N
XLogP2.80
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.69
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid (CID 82477901) is 4-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid is Cc1[nH]nc(C(=O)O)c1-c1ccc(Cl)s1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is ZFSKQJVUGZDZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2S/c1-4-7(5-2-3-6(10)15-5)8(9(13)14)12-11-4/h2-3H,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid?
4-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 242.69 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 82477901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).