4-chloro-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid

C9H7ClN2O2S — CID 116858463

IUPAC4-chloro-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid
SMILESCc1ccsc1-c1[nH]nc(C(=O)O)c1Cl
InChIInChI=1S/C9H7ClN2O2S/c1-4-2-3-15-8(4)6-5(10)7(9(13)14)12-11-6/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyUPISVPJCKXRHPL-UHFFFAOYSA-N
MW242.69 g/mol
LogP2.80
Rot. Bonds2

About 4-chloro-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid

4-chloro-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid (PubChem CID 116858463) has the molecular formula C9H7ClN2O2S and a molecular weight of 242.69 g/mol. Its IUPAC name is 4-chloro-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid
PubChem CID116858463
Molecular FormulaC9H7ClN2O2S
Molecular Weight242.69 g/mol
Exact Mass241.99
IUPAC Name4-chloro-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid
SMILESCc1ccsc1-c1[nH]nc(C(=O)O)c1Cl
InChIInChI=1S/C9H7ClN2O2S/c1-4-2-3-15-8(4)6-5(10)7(9(13)14)12-11-6/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyUPISVPJCKXRHPL-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-chloro-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid (CID 116858463) is 4-chloro-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid is Cc1ccsc1-c1[nH]nc(C(=O)O)c1Cl.
What is the InChIKey of 4-chloro-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid?
The InChIKey is UPISVPJCKXRHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2S/c1-4-2-3-15-8(4)6-5(10)7(9(13)14)12-11-6/h2-3H,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-chloro-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid?
4-chloro-5-(3-methylthiophen-2-yl)-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-chloro-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 116858463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).