tert-butyl 2-methyl-3-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C16H22N4O3S — CID 70242246

IUPACtert-butyl 2-methyl-3-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCN1N=C2CCN(C(=O)OC(C)(C)C)CC2(Cc2nccs2)C1=O
InChIInChI=1S/C16H22N4O3S/c1-15(2,3)23-14(22)20-7-5-11-16(10-20,13(21)19(4)18-11)9-12-17-6-8-24-12/h6,8H,5,7,9-10H2,1-4H3
InChIKeyWGLGGFZMWQDLCG-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.14
Rot. Bonds2

About tert-butyl 2-methyl-3-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 2-methyl-3-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 70242246) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID70242246
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Nametert-butyl 2-methyl-3-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCN1N=C2CCN(C(=O)OC(C)(C)C)CC2(Cc2nccs2)C1=O
InChIInChI=1S/C16H22N4O3S/c1-15(2,3)23-14(22)20-7-5-11-16(10-20,13(21)19(4)18-11)9-12-17-6-8-24-12/h6,8H,5,7,9-10H2,1-4H3
InChIKeyWGLGGFZMWQDLCG-UHFFFAOYSA-N
XLogP2.14
TPSA75.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 57236581
tert-butyl (3aR)-2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 69371446
2-methyl-3-oxo-3a-(1,3-thiazol-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 22988019
tert-butyl 4-methyl-3-(1,3-thiazol-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 126831141
tert-butyl N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-fluorophenoxy)-1-oxopropan-2-yl]carbamate
CID 140797175
(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(2-fluorophenoxy)methyl]-2,2-dimethyl-4-oxobutanamide
CID 140837789
N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenoxypropan-2-yl]-2-amino-2-methylpropanamide
CID 118862733
(3aR)-5-[(2R)-2-amino-3-phenoxypropanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
CID 118862684
tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]carbamate
CID 175150043
N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;ethane;methanol
CID 90685315
tert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 126818908
tert-butyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
CID 144594462

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-methyl-3-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 70242246) is tert-butyl 2-methyl-3-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-3-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-3-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CN1N=C2CCN(C(=O)OC(C)(C)C)CC2(Cc2nccs2)C1=O.
What is the InChIKey of tert-butyl 2-methyl-3-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is WGLGGFZMWQDLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-15(2,3)23-14(22)20-7-5-11-16(10-20,13(21)19(4)18-11)9-12-17-6-8-24-12/h6,8H,5,7,9-10H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-3-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 2-methyl-3-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 70242246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).