[3-(3-chlorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(2-chloro-4-pyridinyl)methanone

C18H18Cl2N4O — CID 75259806

IUPAC[3-(3-chlorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(2-chloro-4-pyridinyl)methanone
SMILESO=C(c1ccnc(Cl)c1)N1CCC2NNC(c3cccc(Cl)c3)C2C1
InChIInChI=1S/C18H18Cl2N4O/c19-13-3-1-2-11(8-13)17-14-10-24(7-5-15(14)22-23-17)18(25)12-4-6-21-16(20)9-12/h1-4,6,8-9,14-15,17,22-23H,5,7,10H2
InChIKeyXPMYLQUTOCOWPJ-UHFFFAOYSA-N
MW377.28 g/mol
LogP3.07
Rot. Bonds2

About [3-(3-chlorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(2-chloro-4-pyridinyl)methanone

[3-(3-chlorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(2-chloro-4-pyridinyl)methanone (PubChem CID 75259806) has the molecular formula C18H18Cl2N4O and a molecular weight of 377.28 g/mol. Its IUPAC name is [3-(3-chlorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(2-chloro-4-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(3-chlorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(2-chloro-4-pyridinyl)methanone
PubChem CID75259806
Molecular FormulaC18H18Cl2N4O
Molecular Weight377.28 g/mol
Exact Mass376.09
IUPAC Name[3-(3-chlorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(2-chloro-4-pyridinyl)methanone
SMILESO=C(c1ccnc(Cl)c1)N1CCC2NNC(c3cccc(Cl)c3)C2C1
InChIInChI=1S/C18H18Cl2N4O/c19-13-3-1-2-11(8-13)17-14-10-24(7-5-15(14)22-23-17)18(25)12-4-6-21-16(20)9-12/h1-4,6,8-9,14-15,17,22-23H,5,7,10H2
InChIKeyXPMYLQUTOCOWPJ-UHFFFAOYSA-N
XLogP3.07
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [3-(3-chlorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(2-chloro-4-pyridinyl)methanone with MolForge

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Related Compounds

(2-chloro-4-pyridinyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 103857585
(2,3-dichloro-4-pyridinyl)-(3-phenyl-1,2,3,3a,4,5,7,7a-octahydropyrazolo[3,4-c]pyridin-6-yl)methanone
CID 134686742
4-[(3R)-3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 129352590
(2-chloro-4-pyridinyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 89194471
azetidin-1-yl-(2-chloro-4-pyridinyl)methanone
CID 58113908
1-[3-(3-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-pyridin-3-ylethanone
CID 74809428
(2-chloro-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63091284
1-(2-chloropyridine-4-carbonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 47124151
5-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one
CID 166204209
(1-methylindol-3-yl)-(3-phenyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 75258654
(2,3-dichlorophenyl)-(3-pyridin-4-yl-1,2,3,3a,4,5,7,7a-octahydropyrazolo[3,4-c]pyridin-6-yl)methanone
CID 134686745
[3-(1,3-benzodioxol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(1-ethylpyrazol-4-yl)methanone
CID 74810636

Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(2-chloro-4-pyridinyl)methanone?
The IUPAC name of [3-(3-chlorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(2-chloro-4-pyridinyl)methanone (CID 75259806) is [3-(3-chlorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(2-chloro-4-pyridinyl)methanone.
What is the SMILES notation for [3-(3-chlorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(2-chloro-4-pyridinyl)methanone?
The canonical SMILES for [3-(3-chlorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(2-chloro-4-pyridinyl)methanone is O=C(c1ccnc(Cl)c1)N1CCC2NNC(c3cccc(Cl)c3)C2C1.
What is the InChIKey of [3-(3-chlorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(2-chloro-4-pyridinyl)methanone?
The InChIKey is XPMYLQUTOCOWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O/c19-13-3-1-2-11(8-13)17-14-10-24(7-5-15(14)22-23-17)18(25)12-4-6-21-16(20)9-12/h1-4,6,8-9,14-15,17,22-23H,5,7,10H2.
What are the key properties of [3-(3-chlorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(2-chloro-4-pyridinyl)methanone?
[3-(3-chlorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(2-chloro-4-pyridinyl)methanone has a molecular weight of 377.28 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(2-chloro-4-pyridinyl)methanone is sourced from PubChem (CID 75259806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).