6-chloro-4-cyclopropyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridazin-3-one

C13H18ClN3O3S — CID 167898673

IUPAC6-chloro-4-cyclopropyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridazin-3-one
SMILESCS(=O)(=O)N1CCC(Cn2nc(Cl)cc(C3CC3)c2=O)C1
InChIInChI=1S/C13H18ClN3O3S/c1-21(19,20)16-5-4-9(7-16)8-17-13(18)11(10-2-3-10)6-12(14)15-17/h6,9-10H,2-5,7-8H2,1H3
InChIKeyHMDOIOSYPPJORG-UHFFFAOYSA-N
MW331.83 g/mol
LogP1.06
Rot. Bonds4

About 6-chloro-4-cyclopropyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridazin-3-one

6-chloro-4-cyclopropyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridazin-3-one (PubChem CID 167898673) has the molecular formula C13H18ClN3O3S and a molecular weight of 331.83 g/mol. Its IUPAC name is 6-chloro-4-cyclopropyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-chloro-4-cyclopropyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridazin-3-one
PubChem CID167898673
Molecular FormulaC13H18ClN3O3S
Molecular Weight331.83 g/mol
Exact Mass331.08
IUPAC Name6-chloro-4-cyclopropyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridazin-3-one
SMILESCS(=O)(=O)N1CCC(Cn2nc(Cl)cc(C3CC3)c2=O)C1
InChIInChI=1S/C13H18ClN3O3S/c1-21(19,20)16-5-4-9(7-16)8-17-13(18)11(10-2-3-10)6-12(14)15-17/h6,9-10H,2-5,7-8H2,1H3
InChIKeyHMDOIOSYPPJORG-UHFFFAOYSA-N
XLogP1.06
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-1-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridin-2-one
CID 122155284
5-amino-6-chloro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-one
CID 114582769
5-cyclopropyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-amine
CID 79622158
[1-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]triazol-4-yl]methanamine
CID 129496227
4-chloro-2-methyl-6-(1-methylsulfonylpyrrolidin-3-yl)pyrimidine
CID 175662618
4-chloro-6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]pyrimidine
CID 95804176
3-(2,2-dimethylpropyl)-1-methylsulfonylpyrrolidine
CID 59148137
3-[[4-(1-chloroethyl)-3,5-dimethylpyrazol-1-yl]methyl]-1-methylsulfonylpiperidine
CID 79619921
[2-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-3-yl]methanamine
CID 79623257
N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]methanamine
CID 124855046
5-amino-4-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyridin-2-one
CID 79611479
1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone
CID 79623164

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-cyclopropyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridazin-3-one?
The IUPAC name of 6-chloro-4-cyclopropyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridazin-3-one (CID 167898673) is 6-chloro-4-cyclopropyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridazin-3-one.
What is the SMILES notation for 6-chloro-4-cyclopropyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridazin-3-one?
The canonical SMILES for 6-chloro-4-cyclopropyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridazin-3-one is CS(=O)(=O)N1CCC(Cn2nc(Cl)cc(C3CC3)c2=O)C1.
What is the InChIKey of 6-chloro-4-cyclopropyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridazin-3-one?
The InChIKey is HMDOIOSYPPJORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3S/c1-21(19,20)16-5-4-9(7-16)8-17-13(18)11(10-2-3-10)6-12(14)15-17/h6,9-10H,2-5,7-8H2,1H3.
What are the key properties of 6-chloro-4-cyclopropyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridazin-3-one?
6-chloro-4-cyclopropyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridazin-3-one has a molecular weight of 331.83 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-cyclopropyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridazin-3-one is sourced from PubChem (CID 167898673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).