tert-butyl (4R)-4-(methylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

C12H18N4O3 — CID 141411259

IUPACtert-butyl (4R)-4-(methylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCNC(=O)[C@H]1c2cn[nH]c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18N4O3/c1-12(2,3)19-11(18)16-6-8-7(5-14-15-8)9(16)10(17)13-4/h5,9H,6H2,1-4H3,(H,13,17)(H,14,15)/t9-/m1/s1
InChIKeyZPUPSIOYWIDXFR-SECBINFHSA-N
MW266.30 g/mol
LogP0.95
Rot. Bonds1

About tert-butyl (4R)-4-(methylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl (4R)-4-(methylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 141411259) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is tert-butyl (4R)-4-(methylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-(methylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID141411259
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Nametert-butyl (4R)-4-(methylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCNC(=O)[C@H]1c2cn[nH]c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18N4O3/c1-12(2,3)19-11(18)16-6-8-7(5-14-15-8)9(16)10(17)13-4/h5,9H,6H2,1-4H3,(H,13,17)(H,14,15)/t9-/m1/s1
InChIKeyZPUPSIOYWIDXFR-SECBINFHSA-N
XLogP0.95
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4R)-4-(methylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 53607259
2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-4-carboxamide dihydrochloride
CID 137963882
(2S,3R)-2-amino-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid
CID 127045827
2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-4-carboxamide
CID 137963883
2,2,2-trifluoroethyl 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 53588608
(2S,3R)-2-amino-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-methylpentan-1-one
CID 127045828
N-[(4,4-difluorocyclohexyl)methyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide
CID 166299061
tert-butyl 3-(acetamidomethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 130431165
5-[(tert-butoxy)carbonyl]-2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid
CID 132343937
tert-butyl (4R)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 141411235
(S)-5-(Tert-butoxycarbonyl)-2,4,5,6-tetrahydropyrrolo[3,4-C]pyrazole-4-carboxylic acid
CID 141411236
tert-butyl (4S)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 141411258

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(methylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl (4R)-4-(methylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (CID 141411259) is tert-butyl (4R)-4-(methylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-(methylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-(methylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is CNC(=O)[C@H]1c2cn[nH]c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-(methylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is ZPUPSIOYWIDXFR-SECBINFHSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-12(2,3)19-11(18)16-6-8-7(5-14-15-8)9(16)10(17)13-4/h5,9H,6H2,1-4H3,(H,13,17)(H,14,15)/t9-/m1/s1.
What are the key properties of tert-butyl (4R)-4-(methylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl (4R)-4-(methylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-(methylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 141411259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).