2-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one

C19H28N6O3S — CID 126864421

IUPAC2-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
SMILESO=c1ccc(-n2cccn2)nn1CC1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C19H28N6O3S/c26-19-7-6-18(24-13-5-10-20-24)21-25(19)16-17-8-14-23(15-9-17)29(27,28)22-11-3-1-2-4-12-22/h5-7,10,13,17H,1-4,8-9,11-12,14-16H2
InChIKeyNXDDQBQQMSJTQE-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.26
Rot. Bonds5

About 2-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one

2-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one (PubChem CID 126864421) has the molecular formula C19H28N6O3S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
PubChem CID126864421
Molecular FormulaC19H28N6O3S
Molecular Weight420.54 g/mol
Exact Mass420.19
IUPAC Name2-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
SMILESO=c1ccc(-n2cccn2)nn1CC1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C19H28N6O3S/c26-19-7-6-18(24-13-5-10-20-24)21-25(19)16-17-8-14-23(15-9-17)29(27,28)22-11-3-1-2-4-12-22/h5-7,10,13,17H,1-4,8-9,11-12,14-16H2
InChIKeyNXDDQBQQMSJTQE-UHFFFAOYSA-N
XLogP1.26
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864265
1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
CID 126864542
2-[[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864375
2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864560
2-[[1-[2-(2-oxopiperidin-1-yl)ethyl]piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864543
6-pyrazol-1-yl-2-[[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126864466
2-[[1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864435
2-[[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864316
2-[[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864442
2-[[1-(4-methylphthalazin-1-yl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864422
2-[[1-(1,2-oxazol-5-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864517
2-[[1-(3-cyclopropylpyrazin-2-yl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864581

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one?
The IUPAC name of 2-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one (CID 126864421) is 2-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one?
The canonical SMILES for 2-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one is O=c1ccc(-n2cccn2)nn1CC1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of 2-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one?
The InChIKey is NXDDQBQQMSJTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3S/c26-19-7-6-18(24-13-5-10-20-24)21-25(19)16-17-8-14-23(15-9-17)29(27,28)22-11-3-1-2-4-12-22/h5-7,10,13,17H,1-4,8-9,11-12,14-16H2.
What are the key properties of 2-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one?
2-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one has a molecular weight of 420.54 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one is sourced from PubChem (CID 126864421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).