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

C18H18Cl2N4O — CID 134686742

IUPAC(2,3-dichloro-4-pyridinyl)-(3-phenyl-1,2,3,3a,4,5,7,7a-octahydropyrazolo[3,4-c]pyridin-6-yl)methanone
SMILESO=C(c1ccnc(Cl)c1Cl)N1CCC2C(C1)NNC2c1ccccc1
InChIInChI=1S/C18H18Cl2N4O/c19-15-13(6-8-21-17(15)20)18(25)24-9-7-12-14(10-24)22-23-16(12)11-4-2-1-3-5-11/h1-6,8,12,14,16,22-23H,7,9-10H2
InChIKeyANWIUNFGGNAICG-UHFFFAOYSA-N
MW377.28 g/mol
LogP3.07
Rot. Bonds2

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

(2,3-dichloro-4-pyridinyl)-(3-phenyl-1,2,3,3a,4,5,7,7a-octahydropyrazolo[3,4-c]pyridin-6-yl)methanone (PubChem CID 134686742) has the molecular formula C18H18Cl2N4O and a molecular weight of 377.28 g/mol. Its IUPAC name is (2,3-dichloro-4-pyridinyl)-(3-phenyl-1,2,3,3a,4,5,7,7a-octahydropyrazolo[3,4-c]pyridin-6-yl)methanone.

Molecular Properties

Compound Name(2,3-dichloro-4-pyridinyl)-(3-phenyl-1,2,3,3a,4,5,7,7a-octahydropyrazolo[3,4-c]pyridin-6-yl)methanone
PubChem CID134686742
Molecular FormulaC18H18Cl2N4O
Molecular Weight377.28 g/mol
Exact Mass376.09
IUPAC Name(2,3-dichloro-4-pyridinyl)-(3-phenyl-1,2,3,3a,4,5,7,7a-octahydropyrazolo[3,4-c]pyridin-6-yl)methanone
SMILESO=C(c1ccnc(Cl)c1Cl)N1CCC2C(C1)NNC2c1ccccc1
InChIInChI=1S/C18H18Cl2N4O/c19-15-13(6-8-21-17(15)20)18(25)24-9-7-12-14(10-24)22-23-16(12)11-4-2-1-3-5-11/h1-6,8,12,14,16,22-23H,7,9-10H2
InChIKeyANWIUNFGGNAICG-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 (2,3-dichloro-4-pyridinyl)-(3-phenyl-1,2,3,3a,4,5,7,7a-octahydropyrazolo[3,4-c]pyridin-6-yl)methanone with MolForge

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Related Compounds

(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
azetidin-1-yl-(2,3-dichloro-4-pyridinyl)methanone
CID 154067402
[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
(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-chloro-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226414
[(3S)-3-aminopyrrolidin-1-yl]-(2-chloro-3-pyridinyl)methanone;hydrochloride
CID 71643927
(3-aminopyrrolidin-1-yl)-(2-chloro-3-pyridinyl)methanone;hydrochloride
CID 71644269
(2-amino-5-chloro-4-pyridinyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 114922444
(2-chloro-3-pyridinyl)-(7-oxa-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 119054617
(2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 97169687
(2-hydrazinyl-3-pyridinyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 62236169
(2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone
CID 121130881

Frequently Asked Questions

What is the IUPAC name of (2,3-dichloro-4-pyridinyl)-(3-phenyl-1,2,3,3a,4,5,7,7a-octahydropyrazolo[3,4-c]pyridin-6-yl)methanone?
The IUPAC name of (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) is (2,3-dichloro-4-pyridinyl)-(3-phenyl-1,2,3,3a,4,5,7,7a-octahydropyrazolo[3,4-c]pyridin-6-yl)methanone.
What is the SMILES notation for (2,3-dichloro-4-pyridinyl)-(3-phenyl-1,2,3,3a,4,5,7,7a-octahydropyrazolo[3,4-c]pyridin-6-yl)methanone?
The canonical SMILES for (2,3-dichloro-4-pyridinyl)-(3-phenyl-1,2,3,3a,4,5,7,7a-octahydropyrazolo[3,4-c]pyridin-6-yl)methanone is O=C(c1ccnc(Cl)c1Cl)N1CCC2C(C1)NNC2c1ccccc1.
What is the InChIKey of (2,3-dichloro-4-pyridinyl)-(3-phenyl-1,2,3,3a,4,5,7,7a-octahydropyrazolo[3,4-c]pyridin-6-yl)methanone?
The InChIKey is ANWIUNFGGNAICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O/c19-15-13(6-8-21-17(15)20)18(25)24-9-7-12-14(10-24)22-23-16(12)11-4-2-1-3-5-11/h1-6,8,12,14,16,22-23H,7,9-10H2.
What are the key properties of (2,3-dichloro-4-pyridinyl)-(3-phenyl-1,2,3,3a,4,5,7,7a-octahydropyrazolo[3,4-c]pyridin-6-yl)methanone?
(2,3-dichloro-4-pyridinyl)-(3-phenyl-1,2,3,3a,4,5,7,7a-octahydropyrazolo[3,4-c]pyridin-6-yl)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 (2,3-dichloro-4-pyridinyl)-(3-phenyl-1,2,3,3a,4,5,7,7a-octahydropyrazolo[3,4-c]pyridin-6-yl)methanone is sourced from PubChem (CID 134686742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).