propan-2-yl 3-bromo-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C13H18BrN3O3 — CID 121372698

IUPACpropan-2-yl 3-bromo-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)OC(=O)N1CCc2c(c(Br)nn2C2COC2)C1
InChIInChI=1S/C13H18BrN3O3/c1-8(2)20-13(18)16-4-3-11-10(5-16)12(14)15-17(11)9-6-19-7-9/h8-9H,3-7H2,1-2H3
InChIKeySZZNLGYETBBXBU-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.12
Rot. Bonds2

About propan-2-yl 3-bromo-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

propan-2-yl 3-bromo-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 121372698) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is propan-2-yl 3-bromo-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-bromo-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID121372698
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Namepropan-2-yl 3-bromo-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)OC(=O)N1CCc2c(c(Br)nn2C2COC2)C1
InChIInChI=1S/C13H18BrN3O3/c1-8(2)20-13(18)16-4-3-11-10(5-16)12(14)15-17(11)9-6-19-7-9/h8-9H,3-7H2,1-2H3
InChIKeySZZNLGYETBBXBU-UHFFFAOYSA-N
XLogP2.12
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-bromo-1-(thian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 121373276
1-[3-ethenyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 139398452
tert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 121376962
2-[3-bromo-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]acetaldehyde
CID 121365407
1-(oxetan-3-yl)-3-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-amine
CID 123668351
1-[3-methyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]ethanone
CID 145091366
ethyl 2-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)propanoate
CID 121365264
3-bromo-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 121365445
propan-2-yl 9-methyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 122467195
1-[1-(oxetan-3-yl)-3-(3,4,7,8-tetrahydro-2H-quinoxalin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373763
propan-2-yl 3-bromo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 154728413
tert-butyl 3-[6-bromo-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 121376976

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-bromo-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of propan-2-yl 3-bromo-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 121372698) is propan-2-yl 3-bromo-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-bromo-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 3-bromo-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)OC(=O)N1CCc2c(c(Br)nn2C2COC2)C1.
What is the InChIKey of propan-2-yl 3-bromo-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is SZZNLGYETBBXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-8(2)20-13(18)16-4-3-11-10(5-16)12(14)15-17(11)9-6-19-7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of propan-2-yl 3-bromo-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
propan-2-yl 3-bromo-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 344.21 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-bromo-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 121372698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).