2-[4-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methylamino]cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one

C22H32N6O3 — CID 126937111

IUPAC2-[4-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methylamino]cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
SMILESCC(=O)N1CCC(O)(CNC2CCC(n3nc(-n4nc(C)cc4C)ccc3=O)CC2)C1
InChIInChI=1S/C22H32N6O3/c1-15-12-16(2)27(24-15)20-8-9-21(30)28(25-20)19-6-4-18(5-7-19)23-13-22(31)10-11-26(14-22)17(3)29/h8-9,12,18-19,23,31H,4-7,10-11,13-14H2,1-3H3
InChIKeyAXRNLKJTNICOAF-UHFFFAOYSA-N
MW428.54 g/mol
LogP1.10
Rot. Bonds5

About 2-[4-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methylamino]cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one

2-[4-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methylamino]cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one (PubChem CID 126937111) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[4-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methylamino]cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methylamino]cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
PubChem CID126937111
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Name2-[4-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methylamino]cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
SMILESCC(=O)N1CCC(O)(CNC2CCC(n3nc(-n4nc(C)cc4C)ccc3=O)CC2)C1
InChIInChI=1S/C22H32N6O3/c1-15-12-16(2)27(24-15)20-8-9-21(30)28(25-20)19-6-4-18(5-7-19)23-13-22(31)10-11-26(14-22)17(3)29/h8-9,12,18-19,23,31H,4-7,10-11,13-14H2,1-3H3
InChIKeyAXRNLKJTNICOAF-UHFFFAOYSA-N
XLogP1.10
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(3,5-dimethylpyrazol-1-yl)-2-[4-[(5-methylfuran-2-yl)methylamino]cyclohexyl]pyridazin-3-one
CID 126937016
2-[4-(cyclobutylamino)cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
CID 126937029
6-(3,5-dimethylpyrazol-1-yl)-2-[4-(2-phenylethylamino)cyclohexyl]pyridazin-3-one
CID 126937014
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
CID 126937019
N-[4-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide
CID 126936914
N-[4-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]cyclohexyl]morpholine-4-sulfonamide
CID 126936949
2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
CID 126937030
N-[4-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 126936877
6-(3,5-dimethylpyrazol-1-yl)-2-[4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]cyclohexyl]pyridazin-3-one
CID 126937133
6-(3,5-dimethylpyrazol-1-yl)-2-[4-[(5-fluoropyrimidin-2-yl)amino]cyclohexyl]pyridazin-3-one
CID 126936965
6-(3,5-dimethylpyrazol-1-yl)-2-[4-[(4-methylphthalazin-1-yl)amino]cyclohexyl]pyridazin-3-one
CID 126937040
1-[4-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]cyclohexyl]-3-(oxolan-2-ylmethyl)urea
CID 126936889

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methylamino]cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
The IUPAC name of 2-[4-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methylamino]cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one (CID 126937111) is 2-[4-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methylamino]cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[4-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methylamino]cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[4-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methylamino]cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one is CC(=O)N1CCC(O)(CNC2CCC(n3nc(-n4nc(C)cc4C)ccc3=O)CC2)C1.
What is the InChIKey of 2-[4-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methylamino]cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
The InChIKey is AXRNLKJTNICOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-15-12-16(2)27(24-15)20-8-9-21(30)28(25-20)19-6-4-18(5-7-19)23-13-22(31)10-11-26(14-22)17(3)29/h8-9,12,18-19,23,31H,4-7,10-11,13-14H2,1-3H3.
What are the key properties of 2-[4-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methylamino]cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
2-[4-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methylamino]cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one has a molecular weight of 428.54 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methylamino]cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one is sourced from PubChem (CID 126937111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).