tert-butyl 3-bromo-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate

C15H24BrN3O3 — CID 121373082

IUPACtert-butyl 3-bromo-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=C(C1)C(Br)NN2C1CCOC1
InChIInChI=1S/C15H24BrN3O3/c1-15(2,3)22-14(20)18-6-4-12-11(8-18)13(16)17-19(12)10-5-7-21-9-10/h10,13,17H,4-9H2,1-3H3
InChIKeyWLZMIMCDTYKBIC-UHFFFAOYSA-N
MW374.28 g/mol
LogP2.21
Rot. Bonds1

About tert-butyl 3-bromo-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-bromo-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 121373082) has the molecular formula C15H24BrN3O3 and a molecular weight of 374.28 g/mol. Its IUPAC name is tert-butyl 3-bromo-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID121373082
Molecular FormulaC15H24BrN3O3
Molecular Weight374.28 g/mol
Exact Mass373.10
IUPAC Nametert-butyl 3-bromo-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=C(C1)C(Br)NN2C1CCOC1
InChIInChI=1S/C15H24BrN3O3/c1-15(2,3)22-14(20)18-6-4-12-11(8-18)13(16)17-19(12)10-5-7-21-9-10/h10,13,17H,4-9H2,1-3H3
InChIKeyWLZMIMCDTYKBIC-UHFFFAOYSA-N
XLogP2.21
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-oxo-4-(oxolan-3-yl)piperazine-1-carboxylate
CID 67085465
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CID 86761616
tert-butyl 3-[[5-oxo-4-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl]azetidine-1-carboxylate
CID 102655664
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tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate
CID 146498115
tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate
CID 91576218
tert-butyl 1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 2-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 158182468
tert-butyl 4-[1-(oxolan-3-yl)ethylamino]piperidine-1-carboxylate
CID 115677343
tert-butyl 4-[(oxolan-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 79698015
tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911
tert-butyl 4-[(oxolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954092
tert-butyl 3-[3-iodo-1-(oxolan-3-yl)pyrazol-5-yl]azetidine-1-carboxylate
CID 90292752

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-bromo-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 121373082) is tert-butyl 3-bromo-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCC2=C(C1)C(Br)NN2C1CCOC1.
What is the InChIKey of tert-butyl 3-bromo-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is WLZMIMCDTYKBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O3/c1-15(2,3)22-14(20)18-6-4-12-11(8-18)13(16)17-19(12)10-5-7-21-9-10/h10,13,17H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-bromo-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 374.28 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 121373082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).