tert-butyl (6R)-3-formyl-2-hex-4-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C19H27N3O3 — CID 164834320

IUPACtert-butyl (6R)-3-formyl-2-hex-4-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC#CCCCn1nc2c(c1C=O)CN(C(=O)OC(C)(C)C)[C@H](C)C2
InChIInChI=1S/C19H27N3O3/c1-6-7-8-9-10-22-17(13-23)15-12-21(14(2)11-16(15)20-22)18(24)25-19(3,4)5/h13-14H,8-12H2,1-5H3/t14-/m1/s1
InChIKeyZISNFBAVGNJJQT-CQSZACIVSA-N
MW345.44 g/mol
LogP3.18
Rot. Bonds4

About tert-butyl (6R)-3-formyl-2-hex-4-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl (6R)-3-formyl-2-hex-4-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 164834320) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl (6R)-3-formyl-2-hex-4-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-3-formyl-2-hex-4-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID164834320
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nametert-butyl (6R)-3-formyl-2-hex-4-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC#CCCCn1nc2c(c1C=O)CN(C(=O)OC(C)(C)C)[C@H](C)C2
InChIInChI=1S/C19H27N3O3/c1-6-7-8-9-10-22-17(13-23)15-12-21(14(2)11-16(15)20-22)18(24)25-19(3,4)5/h13-14H,8-12H2,1-5H3/t14-/m1/s1
InChIKeyZISNFBAVGNJJQT-CQSZACIVSA-N
XLogP3.18
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-hex-4-ynyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane
CID 155732004
tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane
CID 176669163
5-O-tert-butyl 3-O-ethyl (6R)-2-[2-(chloromethyl)prop-2-enyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 145435028
tert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 145434960
tert-butyl 5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341238
tert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155343330
tert-butyl (5R,11R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 166018731
tert-butyl (5R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341541
tert-butyl (6S)-6-methyl-3-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 155131416
tert-butyl 11-[methoxy(methyl)carbamoyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155728016
tert-butyl (5R)-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341383
tert-butyl (5R,12R)-14,14-difluoro-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155359741

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-3-formyl-2-hex-4-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (6R)-3-formyl-2-hex-4-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 164834320) is tert-butyl (6R)-3-formyl-2-hex-4-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (6R)-3-formyl-2-hex-4-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (6R)-3-formyl-2-hex-4-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC#CCCCn1nc2c(c1C=O)CN(C(=O)OC(C)(C)C)[C@H](C)C2.
What is the InChIKey of tert-butyl (6R)-3-formyl-2-hex-4-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is ZISNFBAVGNJJQT-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-6-7-8-9-10-22-17(13-23)15-12-21(14(2)11-16(15)20-22)18(24)25-19(3,4)5/h13-14H,8-12H2,1-5H3/t14-/m1/s1.
What are the key properties of tert-butyl (6R)-3-formyl-2-hex-4-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl (6R)-3-formyl-2-hex-4-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-3-formyl-2-hex-4-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 164834320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).