(3S)-3,6,6-trimethyl-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-5-one

C10H18N2O — CID 147212838

IUPAC(3S)-3,6,6-trimethyl-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-5-one
SMILESC[C@H]1CCN2CCC(C)(C)C(=O)N12
InChIInChI=1S/C10H18N2O/c1-8-4-6-11-7-5-10(2,3)9(13)12(8)11/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyCFNOUTKMDHJUPS-QMMMGPOBSA-N
MW182.27 g/mol
LogP1.25
Rot. Bonds

About (3S)-3,6,6-trimethyl-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-5-one

(3S)-3,6,6-trimethyl-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-5-one (PubChem CID 147212838) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is (3S)-3,6,6-trimethyl-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-5-one.

Molecular Properties

Compound Name(3S)-3,6,6-trimethyl-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-5-one
PubChem CID147212838
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name(3S)-3,6,6-trimethyl-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-5-one
SMILESC[C@H]1CCN2CCC(C)(C)C(=O)N12
InChIInChI=1S/C10H18N2O/c1-8-4-6-11-7-5-10(2,3)9(13)12(8)11/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyCFNOUTKMDHJUPS-QMMMGPOBSA-N
XLogP1.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,8-dimethyl-1-methylidene-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-a][1,2,4]triazine
CID 126641485
4-(6,6-dimethyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl)benzonitrile
CID 135383082
1-acetyl-3,3-dimethylpyrrolidin-2-one
CID 175236752
3,3-dimethyl-1-(2-methylpropyl)pyrrolidin-2-one
CID 21018613
1-(2-bromoethyl)-3,3-dimethylpyrrolidin-2-one
CID 130581654
(3S)-3-(3-fluorophenyl)-6,6-dimethyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545504
1-acetyl-9-cyclopropyl-1,9-diazaspiro[4.5]decan-10-one
CID 163307131
1-ethyl-3,3-dimethylpiperidin-2-one
CID 89133568
1-cycloheptyl-4,4-dimethylpiperidin-3-one
CID 117025164
1,3,3-trimethylpiperidine-2,6-dione
CID 13462179
1-(1,4-dimethylcyclohexyl)pyrrole-2,5-dione
CID 163583484
1-cyclopropyl-3,3-dimethylpiperidin-4-one
CID 117024261

Frequently Asked Questions

What is the IUPAC name of (3S)-3,6,6-trimethyl-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-5-one?
The IUPAC name of (3S)-3,6,6-trimethyl-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-5-one (CID 147212838) is (3S)-3,6,6-trimethyl-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-5-one.
What is the SMILES notation for (3S)-3,6,6-trimethyl-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-5-one?
The canonical SMILES for (3S)-3,6,6-trimethyl-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-5-one is C[C@H]1CCN2CCC(C)(C)C(=O)N12.
What is the InChIKey of (3S)-3,6,6-trimethyl-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-5-one?
The InChIKey is CFNOUTKMDHJUPS-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18N2O/c1-8-4-6-11-7-5-10(2,3)9(13)12(8)11/h8H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of (3S)-3,6,6-trimethyl-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-5-one?
(3S)-3,6,6-trimethyl-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-5-one has a molecular weight of 182.27 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,6,6-trimethyl-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-5-one is sourced from PubChem (CID 147212838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).