6-tert-butyl-2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl]methyl]pyridazin-3-one

C17H25N5O3S — CID 126927719

IUPAC6-tert-butyl-2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl]methyl]pyridazin-3-one
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CC(Cn2nc(C(C)(C)C)ccc2=O)C1
InChIInChI=1S/C17H25N5O3S/c1-11-16(12(2)19-18-11)26(24,25)21-8-13(9-21)10-22-15(23)7-6-14(20-22)17(3,4)5/h6-7,13H,8-10H2,1-5H3,(H,18,19)
InChIKeyAIRMMQOOOAEJSW-UHFFFAOYSA-N
MW379.49 g/mol
LogP1.20
Rot. Bonds4

About 6-tert-butyl-2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl]methyl]pyridazin-3-one (PubChem CID 126927719) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl]methyl]pyridazin-3-one
PubChem CID126927719
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC Name6-tert-butyl-2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl]methyl]pyridazin-3-one
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CC(Cn2nc(C(C)(C)C)ccc2=O)C1
InChIInChI=1S/C17H25N5O3S/c1-11-16(12(2)19-18-11)26(24,25)21-8-13(9-21)10-22-15(23)7-6-14(20-22)17(3,4)5/h6-7,13H,8-10H2,1-5H3,(H,18,19)
InChIKeyAIRMMQOOOAEJSW-UHFFFAOYSA-N
XLogP1.20
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-tert-butyl-2-[[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126862247
2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863482
6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927712
6-tert-butyl-2-[[1-(2-pyrrolidin-1-ylethyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927754
6-tert-butyl-2-[[1-(2-morpholin-4-ylethyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927752
6-tert-butyl-2-[[1-[(1-methyl-6-oxopyrimidin-2-yl)methyl]azetidin-3-yl]methyl]pyridazin-3-one
CID 126927851
6-tert-butyl-2-[[1-[(5-oxopyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]pyridazin-3-one
CID 126862544
6-tert-butyl-2-[[1-[2-(4-methylpyrazol-1-yl)ethyl]azetidin-3-yl]methyl]pyridazin-3-one
CID 126927932
6-tert-butyl-2-[[1-(2-hydroxycyclohexyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126928030
2-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126929655
4-(3-benzylpyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrazole
CID 110874342
6-tert-butyl-2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927631

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl]methyl]pyridazin-3-one (CID 126927719) is 6-tert-butyl-2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl]methyl]pyridazin-3-one is Cc1n[nH]c(C)c1S(=O)(=O)N1CC(Cn2nc(C(C)(C)C)ccc2=O)C1.
What is the InChIKey of 6-tert-butyl-2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl]methyl]pyridazin-3-one?
The InChIKey is AIRMMQOOOAEJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-11-16(12(2)19-18-11)26(24,25)21-8-13(9-21)10-22-15(23)7-6-14(20-22)17(3,4)5/h6-7,13H,8-10H2,1-5H3,(H,18,19).
What are the key properties of 6-tert-butyl-2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl]methyl]pyridazin-3-one has a molecular weight of 379.49 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126927719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).