1-(3-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone

C22H27N3O2 — CID 74503085

IUPAC1-(3-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone
SMILESCOCC(=O)N1CCC2NNC(C(c3ccccc3)c3ccccc3)C2C1
InChIInChI=1S/C22H27N3O2/c1-27-15-20(26)25-13-12-19-18(14-25)22(24-23-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19,21-24H,12-15H2,1H3
InChIKeyWLSXAQNFEFSYKQ-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.16
Rot. Bonds5

About 1-(3-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone

1-(3-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone (PubChem CID 74503085) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-(3-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone.

Molecular Properties

Compound Name1-(3-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone
PubChem CID74503085
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name1-(3-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone
SMILESCOCC(=O)N1CCC2NNC(C(c3ccccc3)c3ccccc3)C2C1
InChIInChI=1S/C22H27N3O2/c1-27-15-20(26)25-13-12-19-18(14-25)22(24-23-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19,21-24H,12-15H2,1H3
InChIKeyWLSXAQNFEFSYKQ-UHFFFAOYSA-N
XLogP2.16
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone with MolForge

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Related Compounds

2-methoxy-1-(3-phenylazepan-1-yl)ethanone
CID 90608413
3-amino-1-[4-(2-methoxyacetyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119949477
1-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylsulfanylethanone
CID 74559067
2-methoxy-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone
CID 145013525
1-[3-(2-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-propylsulfanylethanone
CID 75258722
2-methoxy-1-[(3S)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 51137734
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone
CID 133123736
2-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(2-methylpropyl)pyridine-3-carboxamide
CID 127248632
1-(3,4-dimethylpiperidin-1-yl)-2-methoxyethanone
CID 115871790
3-methyl-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]but-2-en-1-one
CID 85481773
1-(2-benzhydryl-2,7-diazaspiro[3.5]nonan-7-yl)-2-methoxyethanone
CID 3234333

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone?
The IUPAC name of 1-(3-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone (CID 74503085) is 1-(3-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone.
What is the SMILES notation for 1-(3-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone?
The canonical SMILES for 1-(3-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone is COCC(=O)N1CCC2NNC(C(c3ccccc3)c3ccccc3)C2C1.
What is the InChIKey of 1-(3-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone?
The InChIKey is WLSXAQNFEFSYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-27-15-20(26)25-13-12-19-18(14-25)22(24-23-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19,21-24H,12-15H2,1H3.
What are the key properties of 1-(3-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone?
1-(3-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone has a molecular weight of 365.48 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone is sourced from PubChem (CID 74503085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).