3-(cyclopentylmethylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid

C13H18N2O2S — CID 55176579

IUPAC3-(cyclopentylmethylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCc1nnc(SCC2CCCC2)c(C(=O)O)c1C
InChIInChI=1S/C13H18N2O2S/c1-8-9(2)14-15-12(11(8)13(16)17)18-7-10-5-3-4-6-10/h10H,3-7H2,1-2H3,(H,16,17)
InChIKeyKHIHLKMBPACKRS-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.07
Rot. Bonds4

About 3-(cyclopentylmethylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid

3-(cyclopentylmethylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid (PubChem CID 55176579) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-(cyclopentylmethylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(cyclopentylmethylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid
PubChem CID55176579
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name3-(cyclopentylmethylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCc1nnc(SCC2CCCC2)c(C(=O)O)c1C
InChIInChI=1S/C13H18N2O2S/c1-8-9(2)14-15-12(11(8)13(16)17)18-7-10-5-3-4-6-10/h10H,3-7H2,1-2H3,(H,16,17)
InChIKeyKHIHLKMBPACKRS-UHFFFAOYSA-N
XLogP3.07
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid?
The IUPAC name of 3-(cyclopentylmethylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid (CID 55176579) is 3-(cyclopentylmethylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(cyclopentylmethylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid?
The canonical SMILES for 3-(cyclopentylmethylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid is Cc1nnc(SCC2CCCC2)c(C(=O)O)c1C.
What is the InChIKey of 3-(cyclopentylmethylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid?
The InChIKey is KHIHLKMBPACKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-8-9(2)14-15-12(11(8)13(16)17)18-7-10-5-3-4-6-10/h10H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-(cyclopentylmethylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid?
3-(cyclopentylmethylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid has a molecular weight of 266.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid is sourced from PubChem (CID 55176579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).