3-(benzotriazol-1-yl)-1-(3-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one

C19H28N6O — CID 74553097

IUPAC3-(benzotriazol-1-yl)-1-(3-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
SMILESCC(C)(C)C1NNC2CCN(C(=O)CCn3nnc4ccccc43)CC21
InChIInChI=1S/C19H28N6O/c1-19(2,3)18-13-12-24(10-8-14(13)20-22-18)17(26)9-11-25-16-7-5-4-6-15(16)21-23-25/h4-7,13-14,18,20,22H,8-12H2,1-3H3
InChIKeyYJZRDBLVZOHLND-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.56
Rot. Bonds3

About 3-(benzotriazol-1-yl)-1-(3-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one

3-(benzotriazol-1-yl)-1-(3-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one (PubChem CID 74553097) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-1-(3-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-1-(3-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
PubChem CID74553097
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name3-(benzotriazol-1-yl)-1-(3-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
SMILESCC(C)(C)C1NNC2CCN(C(=O)CCn3nnc4ccccc43)CC21
InChIInChI=1S/C19H28N6O/c1-19(2,3)18-13-12-24(10-8-14(13)20-22-18)17(26)9-11-25-16-7-5-4-6-15(16)21-23-25/h4-7,13-14,18,20,22H,8-12H2,1-3H3
InChIKeyYJZRDBLVZOHLND-UHFFFAOYSA-N
XLogP1.56
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(benzotriazol-1-yl)-1-(3-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one with MolForge

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Related Compounds

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2-(benzotriazol-1-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 166227750
3-(benzotriazol-1-yl)-1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 124940441
3-(benzotriazol-1-yl)-1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]propan-1-one
CID 125006402
3-(benzotriazol-1-yl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one
CID 50961924
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 154795469
4-[3-(benzotriazol-1-yl)propanoyl]-2-methylmorpholine-2-carboxamide
CID 110268223
1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone
CID 166245049
2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone
CID 166349781
3-(benzotriazol-1-yl)-1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
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2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-1-(3-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one?
The IUPAC name of 3-(benzotriazol-1-yl)-1-(3-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one (CID 74553097) is 3-(benzotriazol-1-yl)-1-(3-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)-1-(3-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for 3-(benzotriazol-1-yl)-1-(3-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one is CC(C)(C)C1NNC2CCN(C(=O)CCn3nnc4ccccc43)CC21.
What is the InChIKey of 3-(benzotriazol-1-yl)-1-(3-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one?
The InChIKey is YJZRDBLVZOHLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-19(2,3)18-13-12-24(10-8-14(13)20-22-18)17(26)9-11-25-16-7-5-4-6-15(16)21-23-25/h4-7,13-14,18,20,22H,8-12H2,1-3H3.
What are the key properties of 3-(benzotriazol-1-yl)-1-(3-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one?
3-(benzotriazol-1-yl)-1-(3-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one has a molecular weight of 356.47 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-1-(3-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 74553097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).