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

C17H22F3N5O — CID 110918503

IUPAC2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-(2-methoxyethyl)guanidine
SMILESCOCCN/C(N)=N/Cc1ccc(-n2nc(C)cc2C)cc1C(F)(F)F
InChIInChI=1S/C17H22F3N5O/c1-11-8-12(2)25(24-11)14-5-4-13(15(9-14)17(18,19)20)10-23-16(21)22-6-7-26-3/h4-5,8-9H,6-7,10H2,1-3H3,(H3,21,22,23)
InChIKeyKVSKMWVOYNAJBW-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.56
Rot. Bonds6

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

2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-(2-methoxyethyl)guanidine (PubChem CID 110918503) has the molecular formula C17H22F3N5O and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-(2-methoxyethyl)guanidine
PubChem CID110918503
Molecular FormulaC17H22F3N5O
Molecular Weight369.39 g/mol
Exact Mass369.18
IUPAC Name2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-(2-methoxyethyl)guanidine
SMILESCOCCN/C(N)=N/Cc1ccc(-n2nc(C)cc2C)cc1C(F)(F)F
InChIInChI=1S/C17H22F3N5O/c1-11-8-12(2)25(24-11)14-5-4-13(15(9-14)17(18,19)20)10-23-16(21)22-6-7-26-3/h4-5,8-9H,6-7,10H2,1-3H3,(H3,21,22,23)
InChIKeyKVSKMWVOYNAJBW-UHFFFAOYSA-N
XLogP2.56
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-(2-methoxyethyl)guanidine?
The IUPAC name of 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-(2-methoxyethyl)guanidine (CID 110918503) is 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-(2-methoxyethyl)guanidine.
What is the SMILES notation for 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-(2-methoxyethyl)guanidine?
The canonical SMILES for 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-(2-methoxyethyl)guanidine is COCCN/C(N)=N/Cc1ccc(-n2nc(C)cc2C)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-(2-methoxyethyl)guanidine?
The InChIKey is KVSKMWVOYNAJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O/c1-11-8-12(2)25(24-11)14-5-4-13(15(9-14)17(18,19)20)10-23-16(21)22-6-7-26-3/h4-5,8-9H,6-7,10H2,1-3H3,(H3,21,22,23).
What are the key properties of 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-(2-methoxyethyl)guanidine?
2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-(2-methoxyethyl)guanidine has a molecular weight of 369.39 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-(2-methoxyethyl)guanidine is sourced from PubChem (CID 110918503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).