6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N,N-diethylpyridin-1-ium-3-sulfonamide

C22H30N5O2S+ — CID 9340388

IUPAC6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N,N-diethylpyridin-1-ium-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N(C)Cc2c(C)nn(-c3ccccc3)c2C)[nH+]c1
InChIInChI=1S/C22H29N5O2S/c1-6-26(7-2)30(28,29)20-13-14-22(23-15-20)25(5)16-21-17(3)24-27(18(21)4)19-11-9-8-10-12-19/h8-15H,6-7,16H2,1-5H3/p+1
InChIKeyGEALZCDHTPOZOY-UHFFFAOYSA-O
MW428.58 g/mol
LogP2.97
Rot. Bonds8

About 6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N,N-diethylpyridin-1-ium-3-sulfonamide

6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N,N-diethylpyridin-1-ium-3-sulfonamide (PubChem CID 9340388) has the molecular formula C22H30N5O2S+ and a molecular weight of 428.58 g/mol. Its IUPAC name is 6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N,N-diethylpyridin-1-ium-3-sulfonamide.

Molecular Properties

Compound Name6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N,N-diethylpyridin-1-ium-3-sulfonamide
PubChem CID9340388
Molecular FormulaC22H30N5O2S+
Molecular Weight428.58 g/mol
Exact Mass428.21
IUPAC Name6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N,N-diethylpyridin-1-ium-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N(C)Cc2c(C)nn(-c3ccccc3)c2C)[nH+]c1
InChIInChI=1S/C22H29N5O2S/c1-6-26(7-2)30(28,29)20-13-14-22(23-15-20)25(5)16-21-17(3)24-27(18(21)4)19-11-9-8-10-12-19/h8-15H,6-7,16H2,1-5H3/p+1
InChIKeyGEALZCDHTPOZOY-UHFFFAOYSA-O
XLogP2.97
TPSA72.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 17398702
4-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 18192071
N,N-diethyl-6-[(2-methoxyphenyl)methyl-methylamino]pyridin-1-ium-3-sulfonamide
CID 8024412
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 9117745
(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid
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N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
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CID 98445650
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(dimethylsulfamoyl)benzamide
CID 4825742
2-[(4-acetylphenyl)sulfonylamino]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 154835046
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 18200170
2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 55560237

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N,N-diethylpyridin-1-ium-3-sulfonamide?
The IUPAC name of 6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N,N-diethylpyridin-1-ium-3-sulfonamide (CID 9340388) is 6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N,N-diethylpyridin-1-ium-3-sulfonamide.
What is the SMILES notation for 6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N,N-diethylpyridin-1-ium-3-sulfonamide?
The canonical SMILES for 6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N,N-diethylpyridin-1-ium-3-sulfonamide is CCN(CC)S(=O)(=O)c1ccc(N(C)Cc2c(C)nn(-c3ccccc3)c2C)[nH+]c1.
What is the InChIKey of 6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N,N-diethylpyridin-1-ium-3-sulfonamide?
The InChIKey is GEALZCDHTPOZOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N5O2S/c1-6-26(7-2)30(28,29)20-13-14-22(23-15-20)25(5)16-21-17(3)24-27(18(21)4)19-11-9-8-10-12-19/h8-15H,6-7,16H2,1-5H3/p+1.
What are the key properties of 6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N,N-diethylpyridin-1-ium-3-sulfonamide?
6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N,N-diethylpyridin-1-ium-3-sulfonamide has a molecular weight of 428.58 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N,N-diethylpyridin-1-ium-3-sulfonamide is sourced from PubChem (CID 9340388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).