1-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine

C15H18F3N5 — CID 110918505

IUPAC1-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\N)NCc1ccc(-n2nc(C)cc2C)cc1C(F)(F)F
InChIInChI=1S/C15H18F3N5/c1-9-6-10(2)23(22-9)12-5-4-11(8-21-14(19)20-3)13(7-12)15(16,17)18/h4-7H,8H2,1-3H3,(H3,19,20,21)
InChIKeyJVBXPUBQUJNHRY-UHFFFAOYSA-N
MW325.34 g/mol
LogP2.54
Rot. Bonds3

About 1-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine

1-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 110918505) has the molecular formula C15H18F3N5 and a molecular weight of 325.34 g/mol. Its IUPAC name is 1-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
PubChem CID110918505
Molecular FormulaC15H18F3N5
Molecular Weight325.34 g/mol
Exact Mass325.15
IUPAC Name1-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\N)NCc1ccc(-n2nc(C)cc2C)cc1C(F)(F)F
InChIInChI=1S/C15H18F3N5/c1-9-6-10(2)23(22-9)12-5-4-11(8-21-14(19)20-3)13(7-12)15(16,17)18/h4-7H,8H2,1-3H3,(H3,19,20,21)
InChIKeyJVBXPUBQUJNHRY-UHFFFAOYSA-N
XLogP2.54
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine (CID 110918505) is 1-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine is C/N=C(\N)NCc1ccc(-n2nc(C)cc2C)cc1C(F)(F)F.
What is the InChIKey of 1-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is JVBXPUBQUJNHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5/c1-9-6-10(2)23(22-9)12-5-4-11(8-21-14(19)20-3)13(7-12)15(16,17)18/h4-7H,8H2,1-3H3,(H3,19,20,21).
What are the key properties of 1-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine?
1-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 325.34 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 110918505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).