tert-butyl 3-[(2R)-2-ethyl-3-oxo-1,4-diazepane-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C19H29N5O4 — CID 166359199

IUPACtert-butyl 3-[(2R)-2-ethyl-3-oxo-1,4-diazepane-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC[C@@H]1C(=O)NCCCN1C(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H29N5O4/c1-5-14-16(25)20-8-6-9-24(14)17(26)15-12-11-23(10-7-13(12)21-22-15)18(27)28-19(2,3)4/h14H,5-11H2,1-4H3,(H,20,25)(H,21,22)/t14-/m1/s1
InChIKeyZKKVPRRGUQRDAJ-CQSZACIVSA-N
MW391.47 g/mol
LogP1.44
Rot. Bonds2

About tert-butyl 3-[(2R)-2-ethyl-3-oxo-1,4-diazepane-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-[(2R)-2-ethyl-3-oxo-1,4-diazepane-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 166359199) has the molecular formula C19H29N5O4 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-ethyl-3-oxo-1,4-diazepane-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-2-ethyl-3-oxo-1,4-diazepane-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID166359199
Molecular FormulaC19H29N5O4
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Nametert-butyl 3-[(2R)-2-ethyl-3-oxo-1,4-diazepane-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC[C@@H]1C(=O)NCCCN1C(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H29N5O4/c1-5-14-16(25)20-8-6-9-24(14)17(26)15-12-11-23(10-7-13(12)21-22-15)18(27)28-19(2,3)4/h14H,5-11H2,1-4H3,(H,20,25)(H,21,22)/t14-/m1/s1
InChIKeyZKKVPRRGUQRDAJ-CQSZACIVSA-N
XLogP1.44
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(3-ethylazetidine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 166236396
5-O-tert-butyl 3-O-(chloromethyl) 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 165439276
tert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 82585307
tert-butyl 3-(butylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 82585306
tert-butyl 3-(2-methoxyethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 42873438
7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate
CID 170778463
tert-butyl 3-[[1-(hydroxymethyl)cyclopropyl]-methylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155255634
tert-butyl 3-(cyclopropylamino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 83866831
tert-butyl 3-(4-acetylpiperazine-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 84576063
tert-butyl 3-[(1-ethoxy-1-oxopropan-2-yl)oxymethylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 146657495
tert-butyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 118483424
(7R)-7-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylic acid
CID 177302590

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-ethyl-3-oxo-1,4-diazepane-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[(2R)-2-ethyl-3-oxo-1,4-diazepane-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 166359199) is tert-butyl 3-[(2R)-2-ethyl-3-oxo-1,4-diazepane-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2R)-2-ethyl-3-oxo-1,4-diazepane-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[(2R)-2-ethyl-3-oxo-1,4-diazepane-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CC[C@@H]1C(=O)NCCCN1C(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 3-[(2R)-2-ethyl-3-oxo-1,4-diazepane-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is ZKKVPRRGUQRDAJ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H29N5O4/c1-5-14-16(25)20-8-6-9-24(14)17(26)15-12-11-23(10-7-13(12)21-22-15)18(27)28-19(2,3)4/h14H,5-11H2,1-4H3,(H,20,25)(H,21,22)/t14-/m1/s1.
What are the key properties of tert-butyl 3-[(2R)-2-ethyl-3-oxo-1,4-diazepane-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-[(2R)-2-ethyl-3-oxo-1,4-diazepane-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-ethyl-3-oxo-1,4-diazepane-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 166359199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).