tert-butyl 2-hex-4-ynyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane

C20H33N3O3 — CID 155732004

IUPACtert-butyl 2-hex-4-ynyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane
SMILESCC.CC#CCCCn1nc2c(c1CO)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H27N3O3.C2H6/c1-5-6-7-8-10-21-16(13-22)14-12-20(11-9-15(14)19-21)17(23)24-18(2,3)4;1-2/h22H,7-13H2,1-4H3;1-2H3
InChIKeyJVUTXAVEGHDFQJ-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl 2-hex-4-ynyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane

tert-butyl 2-hex-4-ynyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane (PubChem CID 155732004) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is tert-butyl 2-hex-4-ynyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 2-hex-4-ynyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane
PubChem CID155732004
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Nametert-butyl 2-hex-4-ynyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane
SMILESCC.CC#CCCCn1nc2c(c1CO)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H27N3O3.C2H6/c1-5-6-7-8-10-21-16(13-22)14-12-20(11-9-15(14)19-21)17(23)24-18(2,3)4;1-2/h22H,7-13H2,1-4H3;1-2H3
InChIKeyJVUTXAVEGHDFQJ-UHFFFAOYSA-N
XLogP3.50
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (6R)-3-formyl-2-hex-4-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 164834320
5-O-tert-butyl 3-O-ethyl 1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 2-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 157307706
tert-butyl 3-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 138671816
tert-butyl 14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341716
acetic acid;ditert-butyl 2-(2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 175209250
tert-butyl (11S)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341625
tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 161113492
tert-butyl (12R)-14,14-difluoro-12-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341484
tert-butyl 1-ethyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;ethane
CID 171530601
tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 144890974
tert-butyl 3-(4-chlorophenyl)-2-(2-cyanoethyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
CID 67269480
tert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hex-4-ynyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane?
The IUPAC name of tert-butyl 2-hex-4-ynyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane (CID 155732004) is tert-butyl 2-hex-4-ynyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane.
What is the SMILES notation for tert-butyl 2-hex-4-ynyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane?
The canonical SMILES for tert-butyl 2-hex-4-ynyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane is CC.CC#CCCCn1nc2c(c1CO)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-hex-4-ynyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane?
The InChIKey is JVUTXAVEGHDFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.C2H6/c1-5-6-7-8-10-21-16(13-22)14-12-20(11-9-15(14)19-21)17(23)24-18(2,3)4;1-2/h22H,7-13H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 2-hex-4-ynyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane?
tert-butyl 2-hex-4-ynyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane has a molecular weight of 363.50 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hex-4-ynyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane is sourced from PubChem (CID 155732004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).