N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide

C18H20FN5O3S — CID 90539287

IUPACN-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(C)n(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(F)c(C)c3)n2)n1
InChIInChI=1S/C18H20FN5O3S/c1-12-10-15(4-5-16(12)19)28(26,27)20-8-9-23-18(25)7-6-17(22-23)24-14(3)11-13(2)21-24/h4-7,10-11,20H,8-9H2,1-3H3
InChIKeyXXRSZPRGKICAFN-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.47
Rot. Bonds6

About N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide

N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 90539287) has the molecular formula C18H20FN5O3S and a molecular weight of 405.46 g/mol. Its IUPAC name is N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide
PubChem CID90539287
Molecular FormulaC18H20FN5O3S
Molecular Weight405.46 g/mol
Exact Mass405.13
IUPAC NameN-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(C)n(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(F)c(C)c3)n2)n1
InChIInChI=1S/C18H20FN5O3S/c1-12-10-15(4-5-16(12)19)28(26,27)20-8-9-23-18(25)7-6-17(22-23)24-14(3)11-13(2)21-24/h4-7,10-11,20H,8-9H2,1-3H3
InChIKeyXXRSZPRGKICAFN-UHFFFAOYSA-N
XLogP1.47
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]naphthalene-2-sulfonamide
CID 90539263
N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-3-methylbenzenesulfonamide
CID 90539225
3,4-difluoro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide
CID 121033927
N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2,4-dimethoxybenzenesulfonamide
CID 90539276
N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2,4-diethoxybenzenesulfonamide
CID 90539285
5-bromo-N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide
CID 90539251
N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2-phenylacetamide
CID 90538883
3-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-fluorobenzenesulfonamide
CID 122293201
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 90517725
4-chloro-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 90539160
N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]cyclopropanecarboxamide
CID 90538881
3,4-dimethoxy-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide
CID 121033855

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide (CID 90539287) is N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(C)n(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(F)c(C)c3)n2)n1.
What is the InChIKey of N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is XXRSZPRGKICAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O3S/c1-12-10-15(4-5-16(12)19)28(26,27)20-8-9-23-18(25)7-6-17(22-23)24-14(3)11-13(2)21-24/h4-7,10-11,20H,8-9H2,1-3H3.
What are the key properties of N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide?
N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 405.46 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 90539287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).