4-tert-butyl-N-(5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)benzamide

C17H22N4O3S — CID 91210276

IUPAC4-tert-butyl-N-(5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nn2ncc3c2CN(S(C)(=O)=O)C3)cc1
InChIInChI=1S/C17H22N4O3S/c1-17(2,3)14-7-5-12(6-8-14)16(22)19-21-15-11-20(25(4,23)24)10-13(15)9-18-21/h5-9H,10-11H2,1-4H3,(H,19,22)
InChIKeyNRTBNTBHXLOPNJ-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.84
Rot. Bonds3

About 4-tert-butyl-N-(5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)benzamide

4-tert-butyl-N-(5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)benzamide (PubChem CID 91210276) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 4-tert-butyl-N-(5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)benzamide
PubChem CID91210276
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name4-tert-butyl-N-(5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nn2ncc3c2CN(S(C)(=O)=O)C3)cc1
InChIInChI=1S/C17H22N4O3S/c1-17(2,3)14-7-5-12(6-8-14)16(22)19-21-15-11-20(25(4,23)24)10-13(15)9-18-21/h5-9H,10-11H2,1-4H3,(H,19,22)
InChIKeyNRTBNTBHXLOPNJ-UHFFFAOYSA-N
XLogP1.84
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(benzenesulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-4-tert-butylbenzamide
CID 91160602
N-(5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)-4-phenylbenzamide
CID 91364377
4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 55437877
4-tert-butyl-N-[2-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]benzamide
CID 108755611
4-tert-butyl-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]benzamide
CID 146080554
2-(4-tert-butylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide
CID 91106615
6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 58093793
4-tert-butyl-N-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 86292941
CID 172553263
CID 172553263
N-(4-tert-butylphenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 18776410
4-tert-butyl-N-[(1R,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]benzamide
CID 7311333
N-(4-tert-butylphenyl)-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
CID 109154737

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)benzamide (CID 91210276) is 4-tert-butyl-N-(5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)benzamide is CC(C)(C)c1ccc(C(=O)Nn2ncc3c2CN(S(C)(=O)=O)C3)cc1.
What is the InChIKey of 4-tert-butyl-N-(5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)benzamide?
The InChIKey is NRTBNTBHXLOPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-17(2,3)14-7-5-12(6-8-14)16(22)19-21-15-11-20(25(4,23)24)10-13(15)9-18-21/h5-9H,10-11H2,1-4H3,(H,19,22).
What are the key properties of 4-tert-butyl-N-(5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)benzamide?
4-tert-butyl-N-(5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)benzamide has a molecular weight of 362.46 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)benzamide is sourced from PubChem (CID 91210276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).