2-[3-bromo-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]acetaldehyde

C12H16BrN3O2 — CID 121365407

IUPAC2-[3-bromo-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]acetaldehyde
SMILESO=CCN1CCc2c(c(Br)nn2[C@H]2CCOC2)C1
InChIInChI=1S/C12H16BrN3O2/c13-12-10-7-15(4-5-17)3-1-11(10)16(14-12)9-2-6-18-8-9/h5,9H,1-4,6-8H2/t9-/m0/s1
InChIKeyLZKQDJGYTKVNOI-VIFPVBQESA-N
MW314.18 g/mol
LogP1.16
Rot. Bonds3

About 2-[3-bromo-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]acetaldehyde

2-[3-bromo-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]acetaldehyde (PubChem CID 121365407) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-[3-bromo-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-bromo-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]acetaldehyde
PubChem CID121365407
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name2-[3-bromo-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]acetaldehyde
SMILESO=CCN1CCc2c(c(Br)nn2[C@H]2CCOC2)C1
InChIInChI=1S/C12H16BrN3O2/c13-12-10-7-15(4-5-17)3-1-11(10)16(14-12)9-2-6-18-8-9/h5,9H,1-4,6-8H2/t9-/m0/s1
InChIKeyLZKQDJGYTKVNOI-VIFPVBQESA-N
XLogP1.16
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-bromo-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 121372698
1-[3-methyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]ethanone
CID 145091366
3-chloro-1-(oxolan-3-yl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine
CID 105485038
tert-butyl 3-bromo-1-(thian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 121373276
tert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 121376962
1-cyclobutyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde
CID 105474398
1-[3-ethenyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 139398452
1-[3-[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-2-pyrimidin-5-ylethanone
CID 147638153
1-[3-(3-methylsulfonylanilino)-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373354
1-[3-[3-ethyl-5-methyl-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 139398777
1-[3-[4-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 170576457
8-(oxolan-3-yl)-1-prop-2-enyl-1,8-diazaspiro[4.5]decan-2-one
CID 131650721

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]acetaldehyde?
The IUPAC name of 2-[3-bromo-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]acetaldehyde (CID 121365407) is 2-[3-bromo-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]acetaldehyde.
What is the SMILES notation for 2-[3-bromo-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]acetaldehyde?
The canonical SMILES for 2-[3-bromo-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]acetaldehyde is O=CCN1CCc2c(c(Br)nn2[C@H]2CCOC2)C1.
What is the InChIKey of 2-[3-bromo-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]acetaldehyde?
The InChIKey is LZKQDJGYTKVNOI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16BrN3O2/c13-12-10-7-15(4-5-17)3-1-11(10)16(14-12)9-2-6-18-8-9/h5,9H,1-4,6-8H2/t9-/m0/s1.
What are the key properties of 2-[3-bromo-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]acetaldehyde?
2-[3-bromo-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]acetaldehyde has a molecular weight of 314.18 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]acetaldehyde is sourced from PubChem (CID 121365407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).