tert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C16H26N4O3 — CID 82585307

IUPACtert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCCN(CC)C(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H26N4O3/c1-6-19(7-2)14(21)13-11-10-20(9-8-12(11)17-18-13)15(22)23-16(3,4)5/h6-10H2,1-5H3,(H,17,18)
InChIKeyUEZMTDFXOSQXSS-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.18
Rot. Bonds3

About tert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 82585307) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID82585307
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Nametert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCCN(CC)C(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H26N4O3/c1-6-19(7-2)14(21)13-11-10-20(9-8-12(11)17-18-13)15(22)23-16(3,4)5/h6-10H2,1-5H3,(H,17,18)
InChIKeyUEZMTDFXOSQXSS-UHFFFAOYSA-N
XLogP2.18
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(butylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 82585306
tert-butyl 3-[[1-(hydroxymethyl)cyclopropyl]-methylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155255634
tert-butyl 3-(2-methoxyethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 42873438
5-O-tert-butyl 3-O-(chloromethyl) 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 165439276
tert-butyl 3-(3-ethylazetidine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 166236396
tert-butyl 3-[(1-ethoxy-1-oxopropan-2-yl)oxymethylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 146657495
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-[(2R)-2-ethyl-3-oxo-1,4-diazepane-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 166359199
tert-butyl 3-(cyclopropylamino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 83866831
tert-butyl 3-ethoxy-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 118570120
tert-butyl 3-[1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 121435416
tert-butyl 3-(aminomethyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate
CID 83866798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 82585307) is tert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CCN(CC)C(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is UEZMTDFXOSQXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-6-19(7-2)14(21)13-11-10-20(9-8-12(11)17-18-13)15(22)23-16(3,4)5/h6-10H2,1-5H3,(H,17,18).
What are the key properties of tert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 82585307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).