tert-butyl 1-cyclopropyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C13H19N3O2 — CID 90426967

IUPACtert-butyl 1-cyclopropyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnn(C3CC3)c2C1
InChIInChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)15-7-9-6-14-16(10-4-5-10)11(9)8-15/h6,10H,4-5,7-8H2,1-3H3
InChIKeyAHUYSMTXSJOVDE-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.47
Rot. Bonds1

About tert-butyl 1-cyclopropyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl 1-cyclopropyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 90426967) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl 1-cyclopropyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-cyclopropyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID90426967
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nametert-butyl 1-cyclopropyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnn(C3CC3)c2C1
InChIInChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)15-7-9-6-14-16(10-4-5-10)11(9)8-15/h6,10H,4-5,7-8H2,1-3H3
InChIKeyAHUYSMTXSJOVDE-UHFFFAOYSA-N
XLogP2.47
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 1-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 2-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 158578133
tert-butyl 1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 2-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 158182468
tert-butyl 2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86767357
1-cyclopropyl-5-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole
CID 118974332
tert-butyl 4-(1-cyclopropyl-4-formylpyrazol-5-yl)piperidine-1-carboxylate
CID 21097373
tert-butyl 3-cyclopentyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121484167
tert-butyl 4-(1-cyclopropyl-4-methylpyrazol-5-yl)-3,3-dimethylpiperidine-1-carboxylate
CID 171506360
tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate
CID 118961780
(1-cyclopropyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)-[(2-methylpropan-2-yl)oxy]methanol
CID 123874112
6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
CID 71433196
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 169217625

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-cyclopropyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 1-cyclopropyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 90426967) is tert-butyl 1-cyclopropyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 1-cyclopropyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 1-cyclopropyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2cnn(C3CC3)c2C1.
What is the InChIKey of tert-butyl 1-cyclopropyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is AHUYSMTXSJOVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)15-7-9-6-14-16(10-4-5-10)11(9)8-15/h6,10H,4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 1-cyclopropyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl 1-cyclopropyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-cyclopropyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 90426967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).