N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methylsulfonylbenzamide

C21H23N3O3S — CID 8944101

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methylsulfonylbenzamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H23N3O3S/c1-15-20(16(2)24(23-15)14-17-7-5-4-6-8-17)13-22-21(25)18-9-11-19(12-10-18)28(3,26)27/h4-12H,13-14H2,1-3H3,(H,22,25)
InChIKeyRRSLFCLQCGRIQI-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.88
Rot. Bonds6

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methylsulfonylbenzamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methylsulfonylbenzamide (PubChem CID 8944101) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methylsulfonylbenzamide
PubChem CID8944101
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methylsulfonylbenzamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H23N3O3S/c1-15-20(16(2)24(23-15)14-17-7-5-4-6-8-17)13-22-21(25)18-9-11-19(12-10-18)28(3,26)27/h4-12H,13-14H2,1-3H3,(H,22,25)
InChIKeyRRSLFCLQCGRIQI-UHFFFAOYSA-N
XLogP2.88
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methylsulfonylbenzamide (CID 8944101) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methylsulfonylbenzamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methylsulfonylbenzamide?
The InChIKey is RRSLFCLQCGRIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-15-20(16(2)24(23-15)14-17-7-5-4-6-8-17)13-22-21(25)18-9-11-19(12-10-18)28(3,26)27/h4-12H,13-14H2,1-3H3,(H,22,25).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methylsulfonylbenzamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methylsulfonylbenzamide has a molecular weight of 397.50 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 8944101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).