5-amino-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methylbenzimidazol-2-one

C13H15N5O3S — CID 110721887

IUPAC5-amino-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methylbenzimidazol-2-one
SMILESCc1n[nH]c(C)c1S(=O)(=O)n1c(=O)n(C)c2ccc(N)cc21
InChIInChI=1S/C13H15N5O3S/c1-7-12(8(2)16-15-7)22(20,21)18-11-6-9(14)4-5-10(11)17(3)13(18)19/h4-6H,14H2,1-3H3,(H,15,16)
InChIKeyWQDGUKDOLXUDQQ-UHFFFAOYSA-N
MW321.36 g/mol
LogP0.50
Rot. Bonds2

About 5-amino-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methylbenzimidazol-2-one

5-amino-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methylbenzimidazol-2-one (PubChem CID 110721887) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 5-amino-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-amino-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methylbenzimidazol-2-one
PubChem CID110721887
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name5-amino-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methylbenzimidazol-2-one
SMILESCc1n[nH]c(C)c1S(=O)(=O)n1c(=O)n(C)c2ccc(N)cc21
InChIInChI=1S/C13H15N5O3S/c1-7-12(8(2)16-15-7)22(20,21)18-11-6-9(14)4-5-10(11)17(3)13(18)19/h4-6H,14H2,1-3H3,(H,15,16)
InChIKeyWQDGUKDOLXUDQQ-UHFFFAOYSA-N
XLogP0.50
TPSA115.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methylbenzimidazol-2-one?
The IUPAC name of 5-amino-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methylbenzimidazol-2-one (CID 110721887) is 5-amino-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-amino-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-amino-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methylbenzimidazol-2-one is Cc1n[nH]c(C)c1S(=O)(=O)n1c(=O)n(C)c2ccc(N)cc21.
What is the InChIKey of 5-amino-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methylbenzimidazol-2-one?
The InChIKey is WQDGUKDOLXUDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-7-12(8(2)16-15-7)22(20,21)18-11-6-9(14)4-5-10(11)17(3)13(18)19/h4-6H,14H2,1-3H3,(H,15,16).
What are the key properties of 5-amino-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methylbenzimidazol-2-one?
5-amino-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methylbenzimidazol-2-one has a molecular weight of 321.36 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methylbenzimidazol-2-one is sourced from PubChem (CID 110721887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).