1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carboxylic acid

C11H18N2O2S — CID 107758013

IUPAC1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(SCCC(C)C)c1C(=O)O
InChIInChI=1S/C11H18N2O2S/c1-7(2)5-6-16-10-9(11(14)15)8(3)12-13(10)4/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyRAJIFPBJVWRZGQ-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.56
Rot. Bonds5

About 1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carboxylic acid

1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carboxylic acid (PubChem CID 107758013) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carboxylic acid
PubChem CID107758013
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(SCCC(C)C)c1C(=O)O
InChIInChI=1S/C11H18N2O2S/c1-7(2)5-6-16-10-9(11(14)15)8(3)12-13(10)4/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyRAJIFPBJVWRZGQ-UHFFFAOYSA-N
XLogP2.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carboxylic acid (CID 107758013) is 1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carboxylic acid is Cc1nn(C)c(SCCC(C)C)c1C(=O)O.
What is the InChIKey of 1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carboxylic acid?
The InChIKey is RAJIFPBJVWRZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-7(2)5-6-16-10-9(11(14)15)8(3)12-13(10)4/h7H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carboxylic acid?
1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carboxylic acid has a molecular weight of 242.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 107758013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).