2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

C20H22FN5OS — CID 24600108

IUPAC2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESCc1cc(C)n(-c2ccc(SC(C)C(=O)N(C)Cc3cccc(F)c3)nn2)n1
InChIInChI=1S/C20H22FN5OS/c1-13-10-14(2)26(24-13)18-8-9-19(23-22-18)28-15(3)20(27)25(4)12-16-6-5-7-17(21)11-16/h5-11,15H,12H2,1-4H3
InChIKeyUGIRARMEWWRYEB-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.56
Rot. Bonds6

About 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (PubChem CID 24600108) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
PubChem CID24600108
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESCc1cc(C)n(-c2ccc(SC(C)C(=O)N(C)Cc3cccc(F)c3)nn2)n1
InChIInChI=1S/C20H22FN5OS/c1-13-10-14(2)26(24-13)18-8-9-19(23-22-18)28-15(3)20(27)25(4)12-16-6-5-7-17(21)11-16/h5-11,15H,12H2,1-4H3
InChIKeyUGIRARMEWWRYEB-UHFFFAOYSA-N
XLogP3.56
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The IUPAC name of 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (CID 24600108) is 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is Cc1cc(C)n(-c2ccc(SC(C)C(=O)N(C)Cc3cccc(F)c3)nn2)n1.
What is the InChIKey of 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The InChIKey is UGIRARMEWWRYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-13-10-14(2)26(24-13)18-8-9-19(23-22-18)28-15(3)20(27)25(4)12-16-6-5-7-17(21)11-16/h5-11,15H,12H2,1-4H3.
What are the key properties of 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide has a molecular weight of 399.50 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 24600108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).