2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C17H25N5O2S — CID 111951587

IUPAC2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(C)(=O)=O)cc1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C17H25N5O2S/c1-12-16(13(2)22(4)21-12)11-20-17(18-3)19-10-14-6-8-15(9-7-14)25(5,23)24/h6-9H,10-11H2,1-5H3,(H2,18,19,20)
InChIKeyLZZKJJNCVDFHRD-UHFFFAOYSA-N
MW363.49 g/mol
LogP1.31
Rot. Bonds5

About 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111951587) has the molecular formula C17H25N5O2S and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111951587
Molecular FormulaC17H25N5O2S
Molecular Weight363.49 g/mol
Exact Mass363.17
IUPAC Name2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(C)(=O)=O)cc1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C17H25N5O2S/c1-12-16(13(2)22(4)21-12)11-20-17(18-3)19-10-14-6-8-15(9-7-14)25(5,23)24/h6-9H,10-11H2,1-5H3,(H2,18,19,20)
InChIKeyLZZKJJNCVDFHRD-UHFFFAOYSA-N
XLogP1.31
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111951587) is 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is C/N=C(/NCc1ccc(S(C)(=O)=O)cc1)NCc1c(C)nn(C)c1C.
What is the InChIKey of 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is LZZKJJNCVDFHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S/c1-12-16(13(2)22(4)21-12)11-20-17(18-3)19-10-14-6-8-15(9-7-14)25(5,23)24/h6-9H,10-11H2,1-5H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 363.49 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111951587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).