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

C22H25N3OS — CID 8944114

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide
SMILESCSCc1ccc(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C22H25N3OS/c1-16-21(17(2)25(24-16)14-18-7-5-4-6-8-18)13-23-22(26)20-11-9-19(10-12-20)15-27-3/h4-12H,13-15H2,1-3H3,(H,23,26)
InChIKeySOWMTNBPRIWZNZ-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.34
Rot. Bonds7

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

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide (PubChem CID 8944114) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide
PubChem CID8944114
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide
SMILESCSCc1ccc(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C22H25N3OS/c1-16-21(17(2)25(24-16)14-18-7-5-4-6-8-18)13-23-22(26)20-11-9-19(10-12-20)15-27-3/h4-12H,13-15H2,1-3H3,(H,23,26)
InChIKeySOWMTNBPRIWZNZ-UHFFFAOYSA-N
XLogP4.34
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-tert-butylbenzamide
CID 8943315
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 31116988
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(difluoromethoxy)benzamide
CID 27331273
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 27331227
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 55607454
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-chloropyridine-4-carboxamide
CID 34306724
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 8943603
N-benzyl-4-(methylsulfanylmethyl)benzamide
CID 2542193
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-bromopyridine-3-carboxamide
CID 8943431
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-6-phenoxypyridine-3-carboxamide
CID 78889010
N-[(2S)-1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 31645970
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide (CID 8944114) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide is CSCc1ccc(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide?
The InChIKey is SOWMTNBPRIWZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-16-21(17(2)25(24-16)14-18-7-5-4-6-8-18)13-23-22(26)20-11-9-19(10-12-20)15-27-3/h4-12H,13-15H2,1-3H3,(H,23,26).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide has a molecular weight of 379.53 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide is sourced from PubChem (CID 8944114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).