tert-butyl 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C16H23N5O4 — CID 176515577

IUPACtert-butyl 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCOCCc1noc(-c2nn(C)c3c2CN(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C16H23N5O4/c1-16(2,3)24-15(22)21-8-10-11(9-21)20(4)18-13(10)14-17-12(19-25-14)6-7-23-5/h6-9H2,1-5H3
InChIKeyMTFVDAXGENFGJY-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.91
Rot. Bonds4

About tert-butyl 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 176515577) has the molecular formula C16H23N5O4 and a molecular weight of 349.39 g/mol. Its IUPAC name is tert-butyl 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID176515577
Molecular FormulaC16H23N5O4
Molecular Weight349.39 g/mol
Exact Mass349.18
IUPAC Nametert-butyl 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCOCCc1noc(-c2nn(C)c3c2CN(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C16H23N5O4/c1-16(2,3)24-15(22)21-8-10-11(9-21)20(4)18-13(10)14-17-12(19-25-14)6-7-23-5/h6-9H2,1-5H3
InChIKeyMTFVDAXGENFGJY-UHFFFAOYSA-N
XLogP1.91
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 3-iodo-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 155595256
N-benzyl-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 53018897
1-[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 53018518
tert-butyl 5-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23056730
1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-methylphenyl)ethanone
CID 53018798
tert-butyl 3-(2-hydroxypropylcarbamoyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 84575775
tert-butyl 1-methyl-3-(prop-2-ynylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 176515422
tert-butyl 1-benzyl-3-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 130431160
3-amino-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid
CID 133058260
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(3,4-difluorophenyl)methanone
CID 83275717
tert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate
CID 123388286
tert-butyl 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 168800083

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 176515577) is tert-butyl 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is COCCc1noc(-c2nn(C)c3c2CN(C(=O)OC(C)(C)C)C3)n1.
What is the InChIKey of tert-butyl 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is MTFVDAXGENFGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4/c1-16(2,3)24-15(22)21-8-10-11(9-21)20(4)18-13(10)14-17-12(19-25-14)6-7-23-5/h6-9H2,1-5H3.
What are the key properties of tert-butyl 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 176515577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).