2-methyl-1-methylsulfonyl-3-[3-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]propyl]guanidine

C12H21F3N8O2S — CID 21298761

IUPAC2-methyl-1-methylsulfonyl-3-[3-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]propyl]guanidine
SMILESC/N=C(/NCCCn1ccc(N/C(N)=N/CC(F)(F)F)n1)NS(C)(=O)=O
InChIInChI=1S/C12H21F3N8O2S/c1-17-11(22-26(2,24)25)18-5-3-6-23-7-4-9(21-23)20-10(16)19-8-12(13,14)15/h4,7H,3,5-6,8H2,1-2H3,(H2,17,18,22)(H3,16,19,20,21)
InChIKeyTVXWOBQMRAOTTC-UHFFFAOYSA-N
MW398.42 g/mol
LogP-0.31
Rot. Bonds7

About 2-methyl-1-methylsulfonyl-3-[3-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]propyl]guanidine

2-methyl-1-methylsulfonyl-3-[3-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]propyl]guanidine (PubChem CID 21298761) has the molecular formula C12H21F3N8O2S and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-methyl-1-methylsulfonyl-3-[3-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-methylsulfonyl-3-[3-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]propyl]guanidine
PubChem CID21298761
Molecular FormulaC12H21F3N8O2S
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name2-methyl-1-methylsulfonyl-3-[3-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]propyl]guanidine
SMILESC/N=C(/NCCCn1ccc(N/C(N)=N/CC(F)(F)F)n1)NS(C)(=O)=O
InChIInChI=1S/C12H21F3N8O2S/c1-17-11(22-26(2,24)25)18-5-3-6-23-7-4-9(21-23)20-10(16)19-8-12(13,14)15/h4,7H,3,5-6,8H2,1-2H3,(H2,17,18,22)(H3,16,19,20,21)
InChIKeyTVXWOBQMRAOTTC-UHFFFAOYSA-N
XLogP-0.31
TPSA138.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methylsulfonyl-3-[3-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]propyl]guanidine?
The IUPAC name of 2-methyl-1-methylsulfonyl-3-[3-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]propyl]guanidine (CID 21298761) is 2-methyl-1-methylsulfonyl-3-[3-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]propyl]guanidine.
What is the SMILES notation for 2-methyl-1-methylsulfonyl-3-[3-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]propyl]guanidine?
The canonical SMILES for 2-methyl-1-methylsulfonyl-3-[3-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]propyl]guanidine is C/N=C(/NCCCn1ccc(N/C(N)=N/CC(F)(F)F)n1)NS(C)(=O)=O.
What is the InChIKey of 2-methyl-1-methylsulfonyl-3-[3-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]propyl]guanidine?
The InChIKey is TVXWOBQMRAOTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N8O2S/c1-17-11(22-26(2,24)25)18-5-3-6-23-7-4-9(21-23)20-10(16)19-8-12(13,14)15/h4,7H,3,5-6,8H2,1-2H3,(H2,17,18,22)(H3,16,19,20,21).
What are the key properties of 2-methyl-1-methylsulfonyl-3-[3-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]propyl]guanidine?
2-methyl-1-methylsulfonyl-3-[3-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]propyl]guanidine has a molecular weight of 398.42 g/mol, XLogP of -0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfonyl-3-[3-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]propyl]guanidine is sourced from PubChem (CID 21298761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).