3-(3,5-dimethylpyrazol-1-yl)-6-prop-2-enylsulfanylpyridazine

C12H14N4S — CID 121031281

IUPAC3-(3,5-dimethylpyrazol-1-yl)-6-prop-2-enylsulfanylpyridazine
SMILESC=CCSc1ccc(-n2nc(C)cc2C)nn1
InChIInChI=1S/C12H14N4S/c1-4-7-17-12-6-5-11(13-14-12)16-10(3)8-9(2)15-16/h4-6,8H,1,7H2,2-3H3
InChIKeyBQSHOUZLLWLSRT-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.56
Rot. Bonds4

About 3-(3,5-dimethylpyrazol-1-yl)-6-prop-2-enylsulfanylpyridazine

3-(3,5-dimethylpyrazol-1-yl)-6-prop-2-enylsulfanylpyridazine (PubChem CID 121031281) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-6-prop-2-enylsulfanylpyridazine.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-6-prop-2-enylsulfanylpyridazine
PubChem CID121031281
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-6-prop-2-enylsulfanylpyridazine
SMILESC=CCSc1ccc(-n2nc(C)cc2C)nn1
InChIInChI=1S/C12H14N4S/c1-4-7-17-12-6-5-11(13-14-12)16-10(3)8-9(2)15-16/h4-6,8H,1,7H2,2-3H3
InChIKeyBQSHOUZLLWLSRT-UHFFFAOYSA-N
XLogP2.56
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethylpyrazol-1-yl)-6-(2-methylpropylsulfanyl)pyridazine
CID 121031284
1-(azepan-1-yl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone
CID 17463551
1-[4-(4-bromophenyl)phenyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone
CID 16603024
N-carbamoyl-3-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylpropanamide
CID 24600183
3-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethyl]-4-methyl-1,3-thiazol-2-one
CID 17440577
2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 17453247
N-[4-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetyl]phenyl]benzamide
CID 24600113
2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-(1,3-diphenylpyrazol-5-yl)acetamide
CID 24600072
N-[2-(4-bromophenoxy)ethyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-methylacetamide
CID 16603056
4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
CID 16603039
ethyl 5-amino-4-cyano-3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 16603028
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 121034155

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-6-prop-2-enylsulfanylpyridazine?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-6-prop-2-enylsulfanylpyridazine (CID 121031281) is 3-(3,5-dimethylpyrazol-1-yl)-6-prop-2-enylsulfanylpyridazine.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-6-prop-2-enylsulfanylpyridazine?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-6-prop-2-enylsulfanylpyridazine is C=CCSc1ccc(-n2nc(C)cc2C)nn1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-6-prop-2-enylsulfanylpyridazine?
The InChIKey is BQSHOUZLLWLSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-4-7-17-12-6-5-11(13-14-12)16-10(3)8-9(2)15-16/h4-6,8H,1,7H2,2-3H3.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-6-prop-2-enylsulfanylpyridazine?
3-(3,5-dimethylpyrazol-1-yl)-6-prop-2-enylsulfanylpyridazine has a molecular weight of 246.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-6-prop-2-enylsulfanylpyridazine is sourced from PubChem (CID 121031281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).