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

C18H18ClN3O — CID 74661619

IUPAC6-(2-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESO=C1C2CCC(c3ccccc3Cl)NC2NN1c1ccccc1
InChIInChI=1S/C18H18ClN3O/c19-15-9-5-4-8-13(15)16-11-10-14-17(20-16)21-22(18(14)23)12-6-2-1-3-7-12/h1-9,14,16-17,20-21H,10-11H2
InChIKeyPFOKGXFGVQYTCF-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.26
Rot. Bonds2

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

6-(2-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 74661619) has the molecular formula C18H18ClN3O and a molecular weight of 327.81 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-(2-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID74661619
Molecular FormulaC18H18ClN3O
Molecular Weight327.81 g/mol
Exact Mass327.11
IUPAC Name6-(2-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESO=C1C2CCC(c3ccccc3Cl)NC2NN1c1ccccc1
InChIInChI=1S/C18H18ClN3O/c19-15-9-5-4-8-13(15)16-11-10-14-17(20-16)21-22(18(14)23)12-6-2-1-3-7-12/h1-9,14,16-17,20-21H,10-11H2
InChIKeyPFOKGXFGVQYTCF-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-(3-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 74661308
6-(2-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
CID 73369850
6-(2-chlorophenyl)-2-(4-phenylpiperazin-1-yl)-1,3-diazinan-4-one
CID 73369799
(2S)-2-(2-chlorophenyl)cyclobutan-1-one
CID 95240660
(2S,3R,6R)-2,6-bis(2-chlorophenyl)-3-phenylpiperidin-4-one
CID 56669929
6-(2-chlorophenyl)piperidine-3-carboxylic acid
CID 117168140
6-(2-chlorophenyl)piperidin-2-ol
CID 117168260
3-(2-chlorophenyl)piperazine-1-carboxylic acid
CID 174410576
4-cyclopropyl-2-phenyl-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinolin-3-one
CID 90893328
(5R)-3-(4-aminophenyl)-5-(2-chlorophenyl)imidazolidine-2,4-dione
CID 107432743
2-(2-chlorophenyl)-5-methylpiperidine
CID 84723051
2-(2-chlorophenyl)piperidine-4-carboxylic acid
CID 82388189

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-(2-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 74661619) is 6-(2-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-(2-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-(2-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is O=C1C2CCC(c3ccccc3Cl)NC2NN1c1ccccc1.
What is the InChIKey of 6-(2-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is PFOKGXFGVQYTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c19-15-9-5-4-8-13(15)16-11-10-14-17(20-16)21-22(18(14)23)12-6-2-1-3-7-12/h1-9,14,16-17,20-21H,10-11H2.
What are the key properties of 6-(2-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
6-(2-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-(2-chlorophenyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 74661619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).