2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

C15H25F3N6 — CID 111906521

IUPAC2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(\NCCCn1cccn1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H25F3N6/c1-19-14(20-5-2-7-24-8-3-6-22-24)21-10-13-4-9-23(11-13)12-15(16,17)18/h3,6,8,13H,2,4-5,7,9-12H2,1H3,(H2,19,20,21)
InChIKeyGIJZGWOYIFCRDZ-UHFFFAOYSA-N
MW346.40 g/mol
LogP1.32
Rot. Bonds7

About 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111906521) has the molecular formula C15H25F3N6 and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111906521
Molecular FormulaC15H25F3N6
Molecular Weight346.40 g/mol
Exact Mass346.21
IUPAC Name2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(\NCCCn1cccn1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H25F3N6/c1-19-14(20-5-2-7-24-8-3-6-22-24)21-10-13-4-9-23(11-13)12-15(16,17)18/h3,6,8,13H,2,4-5,7,9-12H2,1H3,(H2,19,20,21)
InChIKeyGIJZGWOYIFCRDZ-UHFFFAOYSA-N
XLogP1.32
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

1-(2-cyclopropylethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111604825
1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904654
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111388052
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111533005
1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110954003
2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904237
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903667
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111574813
2-methyl-1-(oxolan-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111136571
2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904236
2-methyl-1-prop-2-ynyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 119149137

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111906521) is 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is C/N=C(\NCCCn1cccn1)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is GIJZGWOYIFCRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N6/c1-19-14(20-5-2-7-24-8-3-6-22-24)21-10-13-4-9-23(11-13)12-15(16,17)18/h3,6,8,13H,2,4-5,7,9-12H2,1H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 346.40 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111906521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).