1,3-dimethyl-2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzimidazole-5-sulfonamide;hydrochloride

C16H21ClN6O3S — CID 154896902

IUPAC1,3-dimethyl-2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzimidazole-5-sulfonamide;hydrochloride
SMILESCl.Cn1c(=O)n(C)c2cc(S(=O)(=O)NCc3cc4n(n3)CCNC4)ccc21
InChIInChI=1S/C16H20N6O3S.ClH/c1-20-14-4-3-13(8-15(14)21(2)16(20)23)26(24,25)18-9-11-7-12-10-17-5-6-22(12)19-11;/h3-4,7-8,17-18H,5-6,9-10H2,1-2H3;1H
InChIKeyGPPVMLWSQAGYPT-UHFFFAOYSA-N
MW412.90 g/mol
LogP0.08
Rot. Bonds4

About 1,3-dimethyl-2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzimidazole-5-sulfonamide;hydrochloride

1,3-dimethyl-2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzimidazole-5-sulfonamide;hydrochloride (PubChem CID 154896902) has the molecular formula C16H21ClN6O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is 1,3-dimethyl-2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzimidazole-5-sulfonamide;hydrochloride.

Molecular Properties

Compound Name1,3-dimethyl-2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzimidazole-5-sulfonamide;hydrochloride
PubChem CID154896902
Molecular FormulaC16H21ClN6O3S
Molecular Weight412.90 g/mol
Exact Mass412.11
IUPAC Name1,3-dimethyl-2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzimidazole-5-sulfonamide;hydrochloride
SMILESCl.Cn1c(=O)n(C)c2cc(S(=O)(=O)NCc3cc4n(n3)CCNC4)ccc21
InChIInChI=1S/C16H20N6O3S.ClH/c1-20-14-4-3-13(8-15(14)21(2)16(20)23)26(24,25)18-9-11-7-12-10-17-5-6-22(12)19-11;/h3-4,7-8,17-18H,5-6,9-10H2,1-2H3;1H
InChIKeyGPPVMLWSQAGYPT-UHFFFAOYSA-N
XLogP0.08
TPSA102.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzimidazole-5-sulfonamide;hydrochloride?
The IUPAC name of 1,3-dimethyl-2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzimidazole-5-sulfonamide;hydrochloride (CID 154896902) is 1,3-dimethyl-2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzimidazole-5-sulfonamide;hydrochloride.
What is the SMILES notation for 1,3-dimethyl-2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzimidazole-5-sulfonamide;hydrochloride?
The canonical SMILES for 1,3-dimethyl-2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzimidazole-5-sulfonamide;hydrochloride is Cl.Cn1c(=O)n(C)c2cc(S(=O)(=O)NCc3cc4n(n3)CCNC4)ccc21.
What is the InChIKey of 1,3-dimethyl-2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzimidazole-5-sulfonamide;hydrochloride?
The InChIKey is GPPVMLWSQAGYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3S.ClH/c1-20-14-4-3-13(8-15(14)21(2)16(20)23)26(24,25)18-9-11-7-12-10-17-5-6-22(12)19-11;/h3-4,7-8,17-18H,5-6,9-10H2,1-2H3;1H.
What are the key properties of 1,3-dimethyl-2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzimidazole-5-sulfonamide;hydrochloride?
1,3-dimethyl-2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzimidazole-5-sulfonamide;hydrochloride has a molecular weight of 412.90 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzimidazole-5-sulfonamide;hydrochloride is sourced from PubChem (CID 154896902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).