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

C21H25N3S — CID 26690925

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)methanamine
SMILESCSc1ccc(CNCc2c(C)nn(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C21H25N3S/c1-16-21(14-22-13-18-9-11-20(25-3)12-10-18)17(2)24(23-16)15-19-7-5-4-6-8-19/h4-12,22H,13-15H2,1-3H3
InChIKeyPBRPPEQMBRFTOU-UHFFFAOYSA-N
MW351.52 g/mol
LogP4.56
Rot. Bonds7

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

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)methanamine (PubChem CID 26690925) has the molecular formula C21H25N3S and a molecular weight of 351.52 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)methanamine.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)methanamine
PubChem CID26690925
Molecular FormulaC21H25N3S
Molecular Weight351.52 g/mol
Exact Mass351.18
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)methanamine
SMILESCSc1ccc(CNCc2c(C)nn(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C21H25N3S/c1-16-21(14-22-13-18-9-11-20(25-3)12-10-18)17(2)24(23-16)15-19-7-5-4-6-8-19/h4-12,22H,13-15H2,1-3H3
InChIKeyPBRPPEQMBRFTOU-UHFFFAOYSA-N
XLogP4.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)methanamine?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)methanamine (CID 26690925) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)methanamine.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)methanamine?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)methanamine is CSc1ccc(CNCc2c(C)nn(Cc3ccccc3)c2C)cc1.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)methanamine?
The InChIKey is PBRPPEQMBRFTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3S/c1-16-21(14-22-13-18-9-11-20(25-3)12-10-18)17(2)24(23-16)15-19-7-5-4-6-8-19/h4-12,22H,13-15H2,1-3H3.
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)methanamine?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)methanamine has a molecular weight of 351.52 g/mol, XLogP of 4.56, 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]-1-(4-methylsulfanylphenyl)methanamine is sourced from PubChem (CID 26690925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).