ethyl (4R)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxylate;hydrochloride

C8H12ClN3O2 — CID 141411246

IUPACethyl (4R)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1NCc2[nH]ncc21.Cl
InChIInChI=1S/C8H11N3O2.ClH/c1-2-13-8(12)7-5-3-10-11-6(5)4-9-7;/h3,7,9H,2,4H2,1H3,(H,10,11);1H/t7-;/m1./s1
InChIKeyLDOODJIGASHNSZ-OGFXRTJISA-N
MW217.66 g/mol
LogP0.54
Rot. Bonds2

About ethyl (4R)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxylate;hydrochloride

ethyl (4R)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxylate;hydrochloride (PubChem CID 141411246) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is ethyl (4R)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (4R)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxylate;hydrochloride
PubChem CID141411246
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Nameethyl (4R)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1NCc2[nH]ncc21.Cl
InChIInChI=1S/C8H11N3O2.ClH/c1-2-13-8(12)7-5-3-10-11-6(5)4-9-7;/h3,7,9H,2,4H2,1H3,(H,10,11);1H/t7-;/m1./s1
InChIKeyLDOODJIGASHNSZ-OGFXRTJISA-N
XLogP0.54
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(Z)-3-cyclopropyl-2-fluorobut-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate
CID 138013217
(4R)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid
CID 69109051
1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid
CID 69109052
ethyl 2-(methylamino)-2-(5-methyl-1H-pyrazol-4-yl)acetate
CID 83444947
5-[(tert-butoxy)carbonyl]-2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid
CID 132343937
2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid
CID 132371655
(S)-5-(Tert-butoxycarbonyl)-2,4,5,6-tetrahydropyrrolo[3,4-C]pyrazole-4-carboxylic acid
CID 141411236
methyl (4R)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate
CID 141411237
ethyl (4S)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate
CID 141411250
(R)-5-(Tert-butoxycarbonyl)-2,4,5,6-tetrahydropyrrolo[3,4-C]pyrazole-4-carboxylic acid
CID 141411274
methyl (4S)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxylate;hydrochloride
CID 141411276
5-(tert-Butyl) 4-methyl (R)-2,6-dihydropyrrolo[3,4-c]pyrazole-4,5(4H)-dicarboxylate
CID 147818184

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxylate;hydrochloride?
The IUPAC name of ethyl (4R)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxylate;hydrochloride (CID 141411246) is ethyl (4R)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (4R)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl (4R)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxylate;hydrochloride is CCOC(=O)[C@@H]1NCc2[nH]ncc21.Cl.
What is the InChIKey of ethyl (4R)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxylate;hydrochloride?
The InChIKey is LDOODJIGASHNSZ-OGFXRTJISA-N. The full InChI is InChI=1S/C8H11N3O2.ClH/c1-2-13-8(12)7-5-3-10-11-6(5)4-9-7;/h3,7,9H,2,4H2,1H3,(H,10,11);1H/t7-;/m1./s1.
What are the key properties of ethyl (4R)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxylate;hydrochloride?
ethyl (4R)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxylate;hydrochloride has a molecular weight of 217.66 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 141411246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).