tert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate

C17H25BrN4O3 — CID 121376962

IUPACtert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate
SMILESCC(=O)N1CCc2c(c(Br)nn2C2CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C17H25BrN4O3/c1-11(23)20-8-6-14-13(10-20)15(18)19-22(14)12-5-7-21(9-12)16(24)25-17(2,3)4/h12H,5-10H2,1-4H3
InChIKeyZMBOXAYKWNOXNM-UHFFFAOYSA-N
MW413.32 g/mol
LogP2.73
Rot. Bonds1

About tert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate (PubChem CID 121376962) has the molecular formula C17H25BrN4O3 and a molecular weight of 413.32 g/mol. Its IUPAC name is tert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate
PubChem CID121376962
Molecular FormulaC17H25BrN4O3
Molecular Weight413.32 g/mol
Exact Mass412.11
IUPAC Nametert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate
SMILESCC(=O)N1CCc2c(c(Br)nn2C2CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C17H25BrN4O3/c1-11(23)20-8-6-14-13(10-20)15(18)19-22(14)12-5-7-21(9-12)16(24)25-17(2,3)4/h12H,5-10H2,1-4H3
InChIKeyZMBOXAYKWNOXNM-UHFFFAOYSA-N
XLogP2.73
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 52.73
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
tert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 178043054
tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane
CID 171544267
propan-2-yl 3-bromo-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 121372698
tert-butyl 3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate
CID 130248062
tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 71222871
tert-butyl 3-(4-amino-3-bromopyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate
CID 146608405
tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate
CID 170987412
tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376177
tert-butyl 3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 76644324
tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 162381687
tert-butyl 3-(2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 170992985

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate (CID 121376962) is tert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate is CC(=O)N1CCc2c(c(Br)nn2C2CCN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is ZMBOXAYKWNOXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O3/c1-11(23)20-8-6-14-13(10-20)15(18)19-22(14)12-5-7-21(9-12)16(24)25-17(2,3)4/h12H,5-10H2,1-4H3.
What are the key properties of tert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 413.32 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 121376962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).