3-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-N,N-dimethylbenzenesulfonamide

C14H15N5O2S — CID 130430909

IUPAC3-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2n[nH]c3c2CN(C#N)C3)c1
InChIInChI=1S/C14H15N5O2S/c1-18(2)22(20,21)11-5-3-4-10(6-11)14-12-7-19(9-15)8-13(12)16-17-14/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyLEDICMICIXAOKQ-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.12
Rot. Bonds3

About 3-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-N,N-dimethylbenzenesulfonamide

3-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-N,N-dimethylbenzenesulfonamide (PubChem CID 130430909) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is 3-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-N,N-dimethylbenzenesulfonamide
PubChem CID130430909
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC Name3-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2n[nH]c3c2CN(C#N)C3)c1
InChIInChI=1S/C14H15N5O2S/c1-18(2)22(20,21)11-5-3-4-10(6-11)14-12-7-19(9-15)8-13(12)16-17-14/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyLEDICMICIXAOKQ-UHFFFAOYSA-N
XLogP1.12
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(Benzenesulfonyl)-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 139400904
US11306096, Example 57
CID 130431033
US11306096, Example 59
CID 130431064
US11306096, Example 58
CID 130431131
N,N-dimethyl-1-[1-methyl-5-(3-methylphenyl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methanamine
CID 97405285
1-(Benzenesulfonyl)-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole
CID 168276758
US11306096, Example 24
CID 130431090
US11352339, Example 13
CID 130454490
1-cyclohexyl-4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]sulfonylpiperazine
CID 20947406
(4R)-4-ethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole
CID 25113033
4-ethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole
CID 25113044
5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-amine
CID 68985269

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-N,N-dimethylbenzenesulfonamide (CID 130430909) is 3-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(-c2n[nH]c3c2CN(C#N)C3)c1.
What is the InChIKey of 3-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is LEDICMICIXAOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c1-18(2)22(20,21)11-5-3-4-10(6-11)14-12-7-19(9-15)8-13(12)16-17-14/h3-6H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-N,N-dimethylbenzenesulfonamide?
3-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 130430909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).