tert-butyl 3-amino-6,6-dimethyl-1-(2-propan-2-ylsulfanylethoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate

C18H32N4O3S — CID 122626108

IUPACtert-butyl 3-amino-6,6-dimethyl-1-(2-propan-2-ylsulfanylethoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)SCCOCn1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H32N4O3S/c1-12(2)26-9-8-24-11-22-14-13(15(19)20-22)10-21(18(14,6)7)16(23)25-17(3,4)5/h12H,8-11H2,1-7H3,(H2,19,20)
InChIKeyHRGZLJNEWBCZDW-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.57
Rot. Bonds6

About tert-butyl 3-amino-6,6-dimethyl-1-(2-propan-2-ylsulfanylethoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl 3-amino-6,6-dimethyl-1-(2-propan-2-ylsulfanylethoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 122626108) has the molecular formula C18H32N4O3S and a molecular weight of 384.55 g/mol. Its IUPAC name is tert-butyl 3-amino-6,6-dimethyl-1-(2-propan-2-ylsulfanylethoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-6,6-dimethyl-1-(2-propan-2-ylsulfanylethoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID122626108
Molecular FormulaC18H32N4O3S
Molecular Weight384.55 g/mol
Exact Mass384.22
IUPAC Nametert-butyl 3-amino-6,6-dimethyl-1-(2-propan-2-ylsulfanylethoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)SCCOCn1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H32N4O3S/c1-12(2)26-9-8-24-11-22-14-13(15(19)20-22)10-21(18(14,6)7)16(23)25-17(3,4)5/h12H,8-11H2,1-7H3,(H2,19,20)
InChIKeyHRGZLJNEWBCZDW-UHFFFAOYSA-N
XLogP3.57
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 3-amino-6,6-dimethyl-1-(2-propan-2-ylsulfanylethoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-amino-6,6-dimethyl-2-(propoxymethyl)-3a,4-dihydropyrrolo[3,4-c]pyrazol-2-ium-5-carboxylate;tert-butyl 3-amino-6,6-dimethyl-1-(propoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 162142436
tert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;hydrazine;hydrochloride
CID 161326075
ditert-butyl 3-bromo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
CID 121229345
5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 155781626
tert-butyl 3-aminospiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclobutane]-5-carboxylate
CID 45489938
5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[(3-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 121438506
3-amino-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid
CID 133058260
tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 178200336
tert-butyl 4-amino-3-(N-ethoxycarbonyl-N'-methylcarbamimidoyl)-5,5-dimethyl-2H-pyrrole-1-carboxylate
CID 143492483
tert-butyl 4-amino-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
CID 162458057
tert-butyl 2,2-diethyl-5,5-dimethylpiperazine-1-carboxylate
CID 90013842
tert-butyl 2-(4-amino-3-methylbenzoyl)-2-butylpyrrolidine-1-carboxylate
CID 143697457

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-6,6-dimethyl-1-(2-propan-2-ylsulfanylethoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-amino-6,6-dimethyl-1-(2-propan-2-ylsulfanylethoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate (CID 122626108) is tert-butyl 3-amino-6,6-dimethyl-1-(2-propan-2-ylsulfanylethoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-6,6-dimethyl-1-(2-propan-2-ylsulfanylethoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-amino-6,6-dimethyl-1-(2-propan-2-ylsulfanylethoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate is CC(C)SCCOCn1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-amino-6,6-dimethyl-1-(2-propan-2-ylsulfanylethoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is HRGZLJNEWBCZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3S/c1-12(2)26-9-8-24-11-22-14-13(15(19)20-22)10-21(18(14,6)7)16(23)25-17(3,4)5/h12H,8-11H2,1-7H3,(H2,19,20).
What are the key properties of tert-butyl 3-amino-6,6-dimethyl-1-(2-propan-2-ylsulfanylethoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl 3-amino-6,6-dimethyl-1-(2-propan-2-ylsulfanylethoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 384.55 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-6,6-dimethyl-1-(2-propan-2-ylsulfanylethoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 122626108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).