5-O-tert-butyl 3-O-ethyl 4-trityl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate

C33H35N3O4 — CID 126651087

IUPAC5-O-tert-butyl 3-O-ethyl 4-trityl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1n[nH]c2c1C(C(c1ccccc1)(c1ccccc1)c1ccccc1)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C33H35N3O4/c1-5-39-30(37)28-27-26(34-35-28)21-22-36(31(38)40-32(2,3)4)29(27)33(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,29H,5,21-22H2,1-4H3,(H,34,35)
InChIKeyQAWBTEKDGDOGQW-UHFFFAOYSA-N
MW537.66 g/mol
LogP6.46
Rot. Bonds6

About 5-O-tert-butyl 3-O-ethyl 4-trityl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate

5-O-tert-butyl 3-O-ethyl 4-trityl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate (PubChem CID 126651087) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 4-trityl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 4-trityl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
PubChem CID126651087
Molecular FormulaC33H35N3O4
Molecular Weight537.66 g/mol
Exact Mass537.26
IUPAC Name5-O-tert-butyl 3-O-ethyl 4-trityl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1n[nH]c2c1C(C(c1ccccc1)(c1ccccc1)c1ccccc1)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C33H35N3O4/c1-5-39-30(37)28-27-26(34-35-28)21-22-36(31(38)40-32(2,3)4)29(27)33(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,29H,5,21-22H2,1-4H3,(H,34,35)
InChIKeyQAWBTEKDGDOGQW-UHFFFAOYSA-N
XLogP6.46
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-O-tert-butyl 3-O-ethyl 4-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 175692898
5-O-tert-butyl 3-O-ethyl 4-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate
CID 68644058
7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate
CID 170778463
1-O-tert-butyl 5-O-ethyl 4-hydroxy-6-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 59255988
tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 59324913
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-phenylpyrazole-3-carboxylate
CID 138857628
5-O-tert-butyl 3-O-(chloromethyl) 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 165439276
6-O-tert-butyl 3-O-ethyl 7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 165143435
ethyl (2S,4R)-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
CID 70966341
ethyl 5-methyl-2H-triazole-4-carboxylate;ethyl 5-methyl-2-trityltriazole-4-carboxylate
CID 160664083
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
ethyl 4-tritylpiperidine-1-carboxylate
CID 22911669

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl 4-trityl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 4-trityl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate (CID 126651087) is 5-O-tert-butyl 3-O-ethyl 4-trityl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl 4-trityl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 4-trityl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate is CCOC(=O)c1n[nH]c2c1C(C(c1ccccc1)(c1ccccc1)c1ccccc1)N(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 4-trityl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The InChIKey is QAWBTEKDGDOGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-5-39-30(37)28-27-26(34-35-28)21-22-36(31(38)40-32(2,3)4)29(27)33(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,29H,5,21-22H2,1-4H3,(H,34,35).
What are the key properties of 5-O-tert-butyl 3-O-ethyl 4-trityl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl 4-trityl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate has a molecular weight of 537.66 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-ethyl 4-trityl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 126651087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).