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

C16H24BrN3O2S — CID 121373276

IUPACtert-butyl 3-bromo-1-(thian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(Br)nn2C2CCSCC2)C1
InChIInChI=1S/C16H24BrN3O2S/c1-16(2,3)22-15(21)19-7-4-13-12(10-19)14(17)18-20(13)11-5-8-23-9-6-11/h11H,4-10H2,1-3H3
InChIKeyUMZNASIWPXCAGA-UHFFFAOYSA-N
MW402.36 g/mol
LogP4.01
Rot. Bonds1

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

tert-butyl 3-bromo-1-(thian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 121373276) has the molecular formula C16H24BrN3O2S and a molecular weight of 402.36 g/mol. Its IUPAC name is tert-butyl 3-bromo-1-(thian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-1-(thian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID121373276
Molecular FormulaC16H24BrN3O2S
Molecular Weight402.36 g/mol
Exact Mass401.08
IUPAC Nametert-butyl 3-bromo-1-(thian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(Br)nn2C2CCSCC2)C1
InChIInChI=1S/C16H24BrN3O2S/c1-16(2,3)22-15(21)19-7-4-13-12(10-19)14(17)18-20(13)11-5-8-23-9-6-11/h11H,4-10H2,1-3H3
InChIKeyUMZNASIWPXCAGA-UHFFFAOYSA-N
XLogP4.01
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-bromo-1-(thian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 121376962
tert-butyl 1-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 2-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 158578133
propan-2-yl 3-bromo-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 121372698
tert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 178043054
tert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate
CID 67269631
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
tert-butyl 1-ethyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;ethane
CID 171530601
tert-butyl 3-anilino-2-cyclopropyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 121365360
tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate
CID 178042915
1-fluorosulfanyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 155716316
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 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-1-(thian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-bromo-1-(thian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 121373276) is tert-butyl 3-bromo-1-(thian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-1-(thian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-1-(thian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(c(Br)nn2C2CCSCC2)C1.
What is the InChIKey of tert-butyl 3-bromo-1-(thian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is UMZNASIWPXCAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O2S/c1-16(2,3)22-15(21)19-7-4-13-12(10-19)14(17)18-20(13)11-5-8-23-9-6-11/h11H,4-10H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-1-(thian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-bromo-1-(thian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 402.36 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-1-(thian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 121373276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).