1-tert-butyl-4-(methylcarbamoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid

C12H18N4O3 — CID 174771395

IUPAC1-tert-butyl-4-(methylcarbamoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESCNC(=O)C1c2cnn(C(C)(C)C)c2CN1C(=O)O
InChIInChI=1S/C12H18N4O3/c1-12(2,3)16-8-6-15(11(18)19)9(10(17)13-4)7(8)5-14-16/h5,9H,6H2,1-4H3,(H,13,17)(H,18,19)
InChIKeyAUKFBTWSWONETG-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.92
Rot. Bonds1

About 1-tert-butyl-4-(methylcarbamoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid

1-tert-butyl-4-(methylcarbamoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid (PubChem CID 174771395) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-tert-butyl-4-(methylcarbamoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-4-(methylcarbamoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
PubChem CID174771395
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-tert-butyl-4-(methylcarbamoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESCNC(=O)C1c2cnn(C(C)(C)C)c2CN1C(=O)O
InChIInChI=1S/C12H18N4O3/c1-12(2,3)16-8-6-15(11(18)19)9(10(17)13-4)7(8)5-14-16/h5,9H,6H2,1-4H3,(H,13,17)(H,18,19)
InChIKeyAUKFBTWSWONETG-UHFFFAOYSA-N
XLogP0.92
TPSA87.46 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 ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl-[[4-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]carbamic acid
CID 156360312
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride
CID 120348361
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 120348362
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride
CID 120348651
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 120348652
tert-butyl-[[(4R)-4-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]carbamic acid
CID 175802042
(2S,4S)-4-amino-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
CID 56718854
1-(2-Amino-2-oxoethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
CID 67957756
(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
(6S)-6-methyl-3-(2-oxopyrrolidin-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
CID 121484415
2,4-Dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 134267219

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(methylcarbamoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The IUPAC name of 1-tert-butyl-4-(methylcarbamoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid (CID 174771395) is 1-tert-butyl-4-(methylcarbamoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-4-(methylcarbamoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-tert-butyl-4-(methylcarbamoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid is CNC(=O)C1c2cnn(C(C)(C)C)c2CN1C(=O)O.
What is the InChIKey of 1-tert-butyl-4-(methylcarbamoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The InChIKey is AUKFBTWSWONETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-12(2,3)16-8-6-15(11(18)19)9(10(17)13-4)7(8)5-14-16/h5,9H,6H2,1-4H3,(H,13,17)(H,18,19).
What are the key properties of 1-tert-butyl-4-(methylcarbamoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
1-tert-butyl-4-(methylcarbamoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(methylcarbamoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 174771395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).