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

C14H21N3O4 — CID 59430425

IUPAC5-O-tert-butyl 7-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5,7-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21
InChIInChI=1S/C14H21N3O4/c1-5-20-12(18)10-8-17(13(19)21-14(2,3)4)7-9-6-15-16-11(9)10/h6,10H,5,7-8H2,1-4H3,(H,15,16)
InChIKeyNDPZNTWXVIAYLR-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.81
Rot. Bonds2

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

5-O-tert-butyl 7-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5,7-dicarboxylate (PubChem CID 59430425) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-O-tert-butyl 7-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5,7-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 7-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5,7-dicarboxylate
PubChem CID59430425
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name5-O-tert-butyl 7-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5,7-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21
InChIInChI=1S/C14H21N3O4/c1-5-20-12(18)10-8-17(13(19)21-14(2,3)4)7-9-6-15-16-11(9)10/h6,10H,5,7-8H2,1-4H3,(H,15,16)
InChIKeyNDPZNTWXVIAYLR-UHFFFAOYSA-N
XLogP1.81
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Boc-1,4,6,7-tetrahydropyrazolo[4,3-C]pyridine
CID 10398680
5-(tert-butoxycarbonyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-7-carboxylic acid
CID 59430421
Tert-butyl 7-[(1-ethoxycarbonylcyclobutyl)carbamoyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 25029300
4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-7-carboxylic acid
CID 25029530
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 1-propanoylpiperidine-3-carboxylate
CID 72023350
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl (3S)-1-propanoylpiperidine-3-carboxylate
CID 96458494
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl (3R)-1-propanoylpiperidine-3-carboxylate
CID 96458495
Methyl 6-(2-fluoroprop-2-enoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-4-carboxylate
CID 167812782
ethyl 6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylate
CID 55220659
tert-butyl 7-((1R,2S)-1-(ethoxycarbonyl)-2-vinylcyclopropylcarbamoyl)-6,7-dihydro-2H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylate
CID 59430422
Tert-butyl 7-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 68465884
5-(3,3-Dimethylbutoxycarbonyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carboxylic acid
CID 69316203

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 7-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5,7-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 7-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5,7-dicarboxylate (CID 59430425) is 5-O-tert-butyl 7-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5,7-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 7-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5,7-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 7-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5,7-dicarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21.
What is the InChIKey of 5-O-tert-butyl 7-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5,7-dicarboxylate?
The InChIKey is NDPZNTWXVIAYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-5-20-12(18)10-8-17(13(19)21-14(2,3)4)7-9-6-15-16-11(9)10/h6,10H,5,7-8H2,1-4H3,(H,15,16).
What are the key properties of 5-O-tert-butyl 7-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5,7-dicarboxylate?
5-O-tert-butyl 7-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5,7-dicarboxylate has a molecular weight of 295.34 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 7-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5,7-dicarboxylate is sourced from PubChem (CID 59430425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).