1-benzyl-3,5-dimethyl-N-(4-methylsulfanylphenyl)pyrazole-4-carboxamide

C20H21N3OS — CID 9179547

IUPAC1-benzyl-3,5-dimethyl-N-(4-methylsulfanylphenyl)pyrazole-4-carboxamide
SMILESCSc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C20H21N3OS/c1-14-19(20(24)21-17-9-11-18(25-3)12-10-17)15(2)23(22-14)13-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,21,24)
InChIKeyBABKLGYRBIZHIY-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.52
Rot. Bonds5

About 1-benzyl-3,5-dimethyl-N-(4-methylsulfanylphenyl)pyrazole-4-carboxamide

1-benzyl-3,5-dimethyl-N-(4-methylsulfanylphenyl)pyrazole-4-carboxamide (PubChem CID 9179547) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 1-benzyl-3,5-dimethyl-N-(4-methylsulfanylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-3,5-dimethyl-N-(4-methylsulfanylphenyl)pyrazole-4-carboxamide
PubChem CID9179547
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name1-benzyl-3,5-dimethyl-N-(4-methylsulfanylphenyl)pyrazole-4-carboxamide
SMILESCSc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C20H21N3OS/c1-14-19(20(24)21-17-9-11-18(25-3)12-10-17)15(2)23(22-14)13-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,21,24)
InChIKeyBABKLGYRBIZHIY-UHFFFAOYSA-N
XLogP4.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9042189
1-benzyl-N-(3-cyanophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9269723
1-benzyl-N-[3-(carbamoylamino)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 55539291
1-benzyl-5-chloro-N-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8893300
1-benzyl-3,5-dimethyl-N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)phenyl]pyrazole-4-carboxamide
CID 86936591
N-(1,3-benzodioxol-5-yl)-1-benzyl-3,5-dimethylpyrazole-4-carboxamide
CID 9036918
1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9270355
1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide
CID 26313603
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
1-benzyl-N-(2-fluoro-5-methylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 35599064
N-(4-methoxyphenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9042194
1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide
CID 7957023

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-dimethyl-N-(4-methylsulfanylphenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-3,5-dimethyl-N-(4-methylsulfanylphenyl)pyrazole-4-carboxamide (CID 9179547) is 1-benzyl-3,5-dimethyl-N-(4-methylsulfanylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-3,5-dimethyl-N-(4-methylsulfanylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-3,5-dimethyl-N-(4-methylsulfanylphenyl)pyrazole-4-carboxamide is CSc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1.
What is the InChIKey of 1-benzyl-3,5-dimethyl-N-(4-methylsulfanylphenyl)pyrazole-4-carboxamide?
The InChIKey is BABKLGYRBIZHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-14-19(20(24)21-17-9-11-18(25-3)12-10-17)15(2)23(22-14)13-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,21,24).
What are the key properties of 1-benzyl-3,5-dimethyl-N-(4-methylsulfanylphenyl)pyrazole-4-carboxamide?
1-benzyl-3,5-dimethyl-N-(4-methylsulfanylphenyl)pyrazole-4-carboxamide has a molecular weight of 351.48 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5-dimethyl-N-(4-methylsulfanylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 9179547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).