4-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid

C11H16N4O3 — CID 174771393

IUPAC4-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESCC(C)(C)NC(=O)C1c2cn[nH]c2CN1C(=O)O
InChIInChI=1S/C11H16N4O3/c1-11(2,3)13-9(16)8-6-4-12-14-7(6)5-15(8)10(17)18/h4,8H,5H2,1-3H3,(H,12,14)(H,13,16)(H,17,18)
InChIKeyOKKUYUBMJBREKE-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.86
Rot. Bonds1

About 4-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid

4-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid (PubChem CID 174771393) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
PubChem CID174771393
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name4-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESCC(C)(C)NC(=O)C1c2cn[nH]c2CN1C(=O)O
InChIInChI=1S/C11H16N4O3/c1-11(2,3)13-9(16)8-6-4-12-14-7(6)5-15(8)10(17)18/h4,8H,5H2,1-3H3,(H,12,14)(H,13,16)(H,17,18)
InChIKeyOKKUYUBMJBREKE-UHFFFAOYSA-N
XLogP0.86
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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
(2S,3R)-2-amino-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-methylpentan-1-one
CID 127045828
5-(trifluoroacetyl)-2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid
CID 165912745
N-[(4,4-difluorocyclohexyl)methyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide
CID 166299061
5-(5,5-difluoro-3,3-dimethylpentanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid
CID 166307526
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
tert-butyl (4R)-4-(methylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 141411259

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The IUPAC name of 4-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid (CID 174771393) is 4-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 4-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid is CC(C)(C)NC(=O)C1c2cn[nH]c2CN1C(=O)O.
What is the InChIKey of 4-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The InChIKey is OKKUYUBMJBREKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-11(2,3)13-9(16)8-6-4-12-14-7(6)5-15(8)10(17)18/h4,8H,5H2,1-3H3,(H,12,14)(H,13,16)(H,17,18).
What are the key properties of 4-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
4-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.86, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 174771393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).