3-(3-chlorophenyl)sulfanyl-5,6-diethylpyridazine-4-carboxylic acid

C15H15ClN2O2S — CID 80515465

IUPAC3-(3-chlorophenyl)sulfanyl-5,6-diethylpyridazine-4-carboxylic acid
SMILESCCc1nnc(Sc2cccc(Cl)c2)c(C(=O)O)c1CC
InChIInChI=1S/C15H15ClN2O2S/c1-3-11-12(4-2)17-18-14(13(11)15(19)20)21-10-7-5-6-9(16)8-10/h5-8H,3-4H2,1-2H3,(H,19,20)
InChIKeyBEPPYWYZAMUUOC-UHFFFAOYSA-N
MW322.82 g/mol
LogP4.10
Rot. Bonds5

About 3-(3-chlorophenyl)sulfanyl-5,6-diethylpyridazine-4-carboxylic acid

3-(3-chlorophenyl)sulfanyl-5,6-diethylpyridazine-4-carboxylic acid (PubChem CID 80515465) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfanyl-5,6-diethylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfanyl-5,6-diethylpyridazine-4-carboxylic acid
PubChem CID80515465
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Name3-(3-chlorophenyl)sulfanyl-5,6-diethylpyridazine-4-carboxylic acid
SMILESCCc1nnc(Sc2cccc(Cl)c2)c(C(=O)O)c1CC
InChIInChI=1S/C15H15ClN2O2S/c1-3-11-12(4-2)17-18-14(13(11)15(19)20)21-10-7-5-6-9(16)8-10/h5-8H,3-4H2,1-2H3,(H,19,20)
InChIKeyBEPPYWYZAMUUOC-UHFFFAOYSA-N
XLogP4.10
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-bromo-2-pyridinyl)sulfanyl]-5,6-diethylpyridazine-4-carboxylic acid
CID 80515836
5,6-diethyl-3-(2-hydroxyethylsulfanyl)pyridazine-4-carboxylic acid
CID 80518280
5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
CID 55241539
5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboxylic acid
CID 80518180
6-(3-chlorophenyl)sulfanyl-5-ethyl-N-propylpyrimidin-4-amine
CID 80891845
6-(3-chlorophenyl)sulfanyl-5-ethyl-N-methylpyrimidin-4-amine
CID 80891542
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
2-[(3-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid
CID 66148532
5-(3-chlorophenyl)-3-ethyl-1,2-oxazole-4-carboxylic acid
CID 20848771
5,6-diethyl-3-(oxan-4-ylsulfanyl)pyridazine-4-carboxylic acid
CID 80518179
4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid
CID 81294140
5-amino-1-(3-chlorophenyl)-3-ethylpyrazole-4-carboxylic acid
CID 71255665

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfanyl-5,6-diethylpyridazine-4-carboxylic acid?
The IUPAC name of 3-(3-chlorophenyl)sulfanyl-5,6-diethylpyridazine-4-carboxylic acid (CID 80515465) is 3-(3-chlorophenyl)sulfanyl-5,6-diethylpyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(3-chlorophenyl)sulfanyl-5,6-diethylpyridazine-4-carboxylic acid?
The canonical SMILES for 3-(3-chlorophenyl)sulfanyl-5,6-diethylpyridazine-4-carboxylic acid is CCc1nnc(Sc2cccc(Cl)c2)c(C(=O)O)c1CC.
What is the InChIKey of 3-(3-chlorophenyl)sulfanyl-5,6-diethylpyridazine-4-carboxylic acid?
The InChIKey is BEPPYWYZAMUUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c1-3-11-12(4-2)17-18-14(13(11)15(19)20)21-10-7-5-6-9(16)8-10/h5-8H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 3-(3-chlorophenyl)sulfanyl-5,6-diethylpyridazine-4-carboxylic acid?
3-(3-chlorophenyl)sulfanyl-5,6-diethylpyridazine-4-carboxylic acid has a molecular weight of 322.82 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfanyl-5,6-diethylpyridazine-4-carboxylic acid is sourced from PubChem (CID 80515465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).