tert-butyl 2-(2,6-diethylphenyl)-3-(dihydroxyamino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C21H30N4O4 — CID 155266873

IUPACtert-butyl 2-(2,6-diethylphenyl)-3-(dihydroxyamino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1N(O)O)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H30N4O4/c1-6-14-9-8-10-15(7-2)18(14)24-19(25(27)28)16-13-23(12-11-17(16)22-24)20(26)29-21(3,4)5/h8-10,27-28H,6-7,11-13H2,1-5H3
InChIKeyMWBVBOJSZBDALX-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.88
Rot. Bonds4

About tert-butyl 2-(2,6-diethylphenyl)-3-(dihydroxyamino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 2-(2,6-diethylphenyl)-3-(dihydroxyamino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 155266873) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is tert-butyl 2-(2,6-diethylphenyl)-3-(dihydroxyamino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,6-diethylphenyl)-3-(dihydroxyamino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID155266873
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Nametert-butyl 2-(2,6-diethylphenyl)-3-(dihydroxyamino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1N(O)O)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H30N4O4/c1-6-14-9-8-10-15(7-2)18(14)24-19(25(27)28)16-13-23(12-11-17(16)22-24)20(26)29-21(3,4)5/h8-10,27-28H,6-7,11-13H2,1-5H3
InChIKeyMWBVBOJSZBDALX-UHFFFAOYSA-N
XLogP3.88
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 138698551
tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 137353300
tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methylperoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 169079687
tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
tert-butyl 3-anilino-2-cyclopropyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 121365360
tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 130120542
tert-butyl 1-ethyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;ethane
CID 171530601
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
tert-butyl 5-[(2-methyl-4,5-dihydroimidazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142805062
acetic acid;ditert-butyl 2-(2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 175209250
5-O-tert-butyl 3-O-ethyl 2-(1-benzylpyrrolidin-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 131677044
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,6-diethylphenyl)-3-(dihydroxyamino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(2,6-diethylphenyl)-3-(dihydroxyamino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 155266873) is tert-butyl 2-(2,6-diethylphenyl)-3-(dihydroxyamino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,6-diethylphenyl)-3-(dihydroxyamino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2,6-diethylphenyl)-3-(dihydroxyamino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CCc1cccc(CC)c1-n1nc2c(c1N(O)O)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-(2,6-diethylphenyl)-3-(dihydroxyamino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is MWBVBOJSZBDALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-6-14-9-8-10-15(7-2)18(14)24-19(25(27)28)16-13-23(12-11-17(16)22-24)20(26)29-21(3,4)5/h8-10,27-28H,6-7,11-13H2,1-5H3.
What are the key properties of tert-butyl 2-(2,6-diethylphenyl)-3-(dihydroxyamino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 2-(2,6-diethylphenyl)-3-(dihydroxyamino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,6-diethylphenyl)-3-(dihydroxyamino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 155266873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).