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

C19H28ClN3O4 — CID 145435028

IUPAC5-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
SMILESC=C(CCl)Cn1nc2c(c1C(=O)OCC)CN(C(=O)OC(C)(C)C)[C@H](C)C2
InChIInChI=1S/C19H28ClN3O4/c1-7-26-17(24)16-14-11-22(18(25)27-19(4,5)6)13(3)8-15(14)21-23(16)10-12(2)9-20/h13H,2,7-11H2,1,3-6H3/t13-/m1/s1
InChIKeySRAZJDCTEGPSDB-CYBMUJFWSA-N
MW397.90 g/mol
LogP3.54
Rot. Bonds5

About 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

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 (PubChem CID 145435028) has the molecular formula C19H28ClN3O4 and a molecular weight of 397.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID145435028
Molecular FormulaC19H28ClN3O4
Molecular Weight397.90 g/mol
Exact Mass397.18
IUPAC Name5-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
SMILESC=C(CCl)Cn1nc2c(c1C(=O)OCC)CN(C(=O)OC(C)(C)C)[C@H](C)C2
InChIInChI=1S/C19H28ClN3O4/c1-7-26-17(24)16-14-11-22(18(25)27-19(4,5)6)13(3)8-15(14)21-23(16)10-12(2)9-20/h13H,2,7-11H2,1,3-6H3/t13-/m1/s1
InChIKeySRAZJDCTEGPSDB-CYBMUJFWSA-N
XLogP3.54
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-O-tert-butyl 3-O-ethyl (6R)-2-[2-[1-[4-(difluoromethoxy)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 155366446
5-O-tert-butyl 3-O-ethyl 6-ethenyl-2-[2-(phenylmethoxycarbonylamino)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 166018740
ditert-butyl (6R)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethoxycarbonylpent-4-enoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-2,5-dicarboxylate
CID 155727991
4-O-tert-butyl 11-O-ethyl (5R)-11,14,14-trifluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate
CID 155343900
tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane
CID 176669163
ditert-butyl (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate
CID 155727957
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)-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 (6R)-3-formyl-2-hex-4-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 164834320
3-O-tert-butyl 5-O-ethyl 2-(2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 150118279
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CCl)Cn1nc2c(c1C(=O)OCC)CN(C(=O)OC(C)(C)C)[C@H](C)C2.
What is the InChIKey of 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?
The InChIKey is SRAZJDCTEGPSDB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H28ClN3O4/c1-7-26-17(24)16-14-11-22(18(25)27-19(4,5)6)13(3)8-15(14)21-23(16)10-12(2)9-20/h13H,2,7-11H2,1,3-6H3/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 397.90 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145435028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).