6-(3-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

C18H18ClN3O — CID 74661308

IUPAC6-(3-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESO=C1C2CCC(c3cccc(Cl)c3)NC2NN1c1ccccc1
InChIInChI=1S/C18H18ClN3O/c19-13-6-4-5-12(11-13)16-10-9-15-17(20-16)21-22(18(15)23)14-7-2-1-3-8-14/h1-8,11,15-17,20-21H,9-10H2
InChIKeyMGCIDQDZWJUGEP-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.26
Rot. Bonds2

About 6-(3-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

6-(3-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 74661308) has the molecular formula C18H18ClN3O and a molecular weight of 327.81 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-(3-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID74661308
Molecular FormulaC18H18ClN3O
Molecular Weight327.81 g/mol
Exact Mass327.11
IUPAC Name6-(3-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESO=C1C2CCC(c3cccc(Cl)c3)NC2NN1c1ccccc1
InChIInChI=1S/C18H18ClN3O/c19-13-6-4-5-12(11-13)16-10-9-15-17(20-16)21-22(18(15)23)14-7-2-1-3-8-14/h1-8,11,15-17,20-21H,9-10H2
InChIKeyMGCIDQDZWJUGEP-UHFFFAOYSA-N
XLogP3.26
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 74661619
methyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate
CID 167994890
methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate
CID 67256593
(2S)-2-(3-chlorophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 2507080
6-(3-chlorophenyl)-3-propyl-1,3-diazinane-2,4-dione
CID 10515936
2,4-bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 91327532
3-(3-chlorophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 3713625
6-(3-chlorophenyl)piperidine-2,5-dione
CID 22106591
(6R)-2-(3-chlorophenyl)-6-methylpiperidin-4-one
CID 70165727
7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-phenyl-5-propyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178186547
2-(3-chlorophenyl)cyclobutan-1-ol
CID 126971921
4-(3-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68542054

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-(3-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 74661308) is 6-(3-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-(3-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-(3-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is O=C1C2CCC(c3cccc(Cl)c3)NC2NN1c1ccccc1.
What is the InChIKey of 6-(3-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is MGCIDQDZWJUGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c19-13-6-4-5-12(11-13)16-10-9-15-17(20-16)21-22(18(15)23)14-7-2-1-3-8-14/h1-8,11,15-17,20-21H,9-10H2.
What are the key properties of 6-(3-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
6-(3-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 327.81 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 74661308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).