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

C21H24FN5O3S — CID 126854694

IUPAC2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(Cn2nc(-c3ccc(F)cc3)ccc2=O)CC1
InChIInChI=1S/C21H24FN5O3S/c1-14-21(15(2)24-23-14)31(29,30)26-11-9-16(10-12-26)13-27-20(28)8-7-19(25-27)17-3-5-18(22)6-4-17/h3-8,16H,9-13H2,1-2H3,(H,23,24)
InChIKeyHCFHSEPMRQAGRN-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.49
Rot. Bonds5

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

2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one (PubChem CID 126854694) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one
PubChem CID126854694
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(Cn2nc(-c3ccc(F)cc3)ccc2=O)CC1
InChIInChI=1S/C21H24FN5O3S/c1-14-21(15(2)24-23-14)31(29,30)26-11-9-16(10-12-26)13-27-20(28)8-7-19(25-27)17-3-5-18(22)6-4-17/h3-8,16H,9-13H2,1-2H3,(H,23,24)
InChIKeyHCFHSEPMRQAGRN-UHFFFAOYSA-N
XLogP2.49
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(4-fluorobenzyl)piperidine-3-carboxamide
CID 16194404
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 9550283
2-(2,6-Difluorophenyl)-2-(1-((3,5-dimethyl-1H-pyrazol-4-yl) sulfonyl)piperidin-4-ylidene)acetonitrile
CID 86580541
4-((2,4-Difluorophenyl)fluoromethylene)-1-(3,5-dimethyl-1H-pyrazol-4-yl) sulfonyl)piperidine
CID 86580868
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 20851628
N-[(3,5-Dimethyl-1H-pyrazol-4-YL)methyl]-3-[1-(2-fluorobenzenesulfonyl)piperidin-3-YL]propanamide
CID 91913354
3-{1-[(3-Fluorophenyl)sulfonyl]-3-piperidyl}-N~1~-[(5-methyl-1H-pyrazol-4-YL)methyl]propanamide
CID 91913356
7-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136251466
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 131841837
N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-methylpiperidine-4-carboxamide
CID 15998465
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(1-phenylbutan-2-yl)piperidine-4-carboxamide
CID 16003963
3,5-dimethyl-N-(3-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)phenyl)-1H-pyrazole-4-sulfonamide
CID 16804365

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one?
The IUPAC name of 2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one (CID 126854694) is 2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one.
What is the SMILES notation for 2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one?
The canonical SMILES for 2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(Cn2nc(-c3ccc(F)cc3)ccc2=O)CC1.
What is the InChIKey of 2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one?
The InChIKey is HCFHSEPMRQAGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-14-21(15(2)24-23-14)31(29,30)26-11-9-16(10-12-26)13-27-20(28)8-7-19(25-27)17-3-5-18(22)6-4-17/h3-8,16H,9-13H2,1-2H3,(H,23,24).
What are the key properties of 2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one?
2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one has a molecular weight of 445.52 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 126854694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).