2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine

C16H21F3N6O — CID 111903843

IUPAC2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCCCn1cccn1)NCc1cccnc1OCC(F)(F)F
InChIInChI=1S/C16H21F3N6O/c1-20-15(22-7-3-9-25-10-4-8-24-25)23-11-13-5-2-6-21-14(13)26-12-16(17,18)19/h2,4-6,8,10H,3,7,9,11-12H2,1H3,(H2,20,22,23)
InChIKeyHWBQERKIHWZNRB-UHFFFAOYSA-N
MW370.38 g/mol
LogP1.97
Rot. Bonds8

About 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine

2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111903843) has the molecular formula C16H21F3N6O and a molecular weight of 370.38 g/mol. Its IUPAC name is 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111903843
Molecular FormulaC16H21F3N6O
Molecular Weight370.38 g/mol
Exact Mass370.17
IUPAC Name2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCCCn1cccn1)NCc1cccnc1OCC(F)(F)F
InChIInChI=1S/C16H21F3N6O/c1-20-15(22-7-3-9-25-10-4-8-24-25)23-11-13-5-2-6-21-14(13)26-12-16(17,18)19/h2,4-6,8,10H,3,7,9,11-12H2,1H3,(H2,20,22,23)
InChIKeyHWBQERKIHWZNRB-UHFFFAOYSA-N
XLogP1.97
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111851431
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903839
1-(3-methoxypropyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 110973223
2-methyl-1-(4-methylpentyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111943202
2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905475
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111903853
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111405778
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111881711
2-methyl-1-(2-phenylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111135040
1-(2-ethylbutyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111890450
1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111867448
2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111850919

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (CID 111903843) is 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is C/N=C(\NCCCn1cccn1)NCc1cccnc1OCC(F)(F)F.
What is the InChIKey of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is HWBQERKIHWZNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O/c1-20-15(22-7-3-9-25-10-4-8-24-25)23-11-13-5-2-6-21-14(13)26-12-16(17,18)19/h2,4-6,8,10H,3,7,9,11-12H2,1H3,(H2,20,22,23).
What are the key properties of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 370.38 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111903843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).