tert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;hydrazine;hydrochloride

C12H25ClN6O2 — CID 161326075

IUPACtert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;hydrazine;hydrochloride
SMILESCC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C.Cl.NN
InChIInChI=1S/C12H20N4O2.ClH.H4N2/c1-11(2,3)18-10(17)16-6-7-8(12(16,4)5)14-15-9(7)13;;1-2/h6H2,1-5H3,(H3,13,14,15);1H;1-2H2
InChIKeyHKNKMQHCCSDMAH-UHFFFAOYSA-N
MW320.83 g/mol
LogP1.22
Rot. Bonds

About tert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;hydrazine;hydrochloride

tert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;hydrazine;hydrochloride (PubChem CID 161326075) has the molecular formula C12H25ClN6O2 and a molecular weight of 320.83 g/mol. Its IUPAC name is tert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;hydrazine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;hydrazine;hydrochloride
PubChem CID161326075
Molecular FormulaC12H25ClN6O2
Molecular Weight320.83 g/mol
Exact Mass320.17
IUPAC Nametert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;hydrazine;hydrochloride
SMILESCC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C.Cl.NN
InChIInChI=1S/C12H20N4O2.ClH.H4N2/c1-11(2,3)18-10(17)16-6-7-8(12(16,4)5)14-15-9(7)13;;1-2/h6H2,1-5H3,(H3,13,14,15);1H;1-2H2
InChIKeyHKNKMQHCCSDMAH-UHFFFAOYSA-N
XLogP1.22
TPSA136.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.83
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;hydrazine;hydrochloride with MolForge

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Related Compounds

tert-butyl 3-aminospiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclobutane]-5-carboxylate
CID 45489938
ditert-butyl 3-bromo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
CID 121229345
tert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;5-O-tert-butyl 1-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate;tert-butyl 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;5-O-tert-butyl 1-O-ethyl 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate;2,4-dichloro-5-fluoropyrimidine;ethyl carbonochloridate;ethyl 5-carbonochloridoyl-3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
CID 159054661
tert-butyl 3-amino-6,6-dimethyl-1-(2-propan-2-ylsulfanylethoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 122626108
tert-butyl 2,2-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71607196
5-(9H-fluoren-9-ylmethoxycarbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-3-carboxylic acid
CID 138040489
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 4,6-dioxo-1,2-dithia-5,8-diazaspiro[2.5]octane-8-carboxylate
CID 90205644
tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 161113492
tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate;ethane
CID 144973709
tert-butyl 2,6,6-trimethyl-3-[(3-nitrobenzoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-2-ium-5-carboxylate
CID 140963675
5-hydroxyspiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclopropane]-3-amine
CID 122448088

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;hydrazine;hydrochloride?
The IUPAC name of tert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;hydrazine;hydrochloride (CID 161326075) is tert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;hydrazine;hydrochloride.
What is the SMILES notation for tert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;hydrazine;hydrochloride?
The canonical SMILES for tert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;hydrazine;hydrochloride is CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C.Cl.NN.
What is the InChIKey of tert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;hydrazine;hydrochloride?
The InChIKey is HKNKMQHCCSDMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2.ClH.H4N2/c1-11(2,3)18-10(17)16-6-7-8(12(16,4)5)14-15-9(7)13;;1-2/h6H2,1-5H3,(H3,13,14,15);1H;1-2H2.
What are the key properties of tert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;hydrazine;hydrochloride?
tert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;hydrazine;hydrochloride has a molecular weight of 320.83 g/mol, XLogP of 1.22, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;hydrazine;hydrochloride is sourced from PubChem (CID 161326075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).