1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C21H22F3N5O — CID 111420771

IUPAC1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NCc1ccn(-c2ccc(OC)cc2)n1
InChIInChI=1S/C21H22F3N5O/c1-25-20(26-13-15-3-5-16(6-4-15)21(22,23)24)27-14-17-11-12-29(28-17)18-7-9-19(30-2)10-8-18/h3-12H,13-14H2,1-2H3,(H2,25,26,27)
InChIKeyMNHZNTSSRDNBQS-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.76
Rot. Bonds6

About 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111420771) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111420771
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NCc1ccn(-c2ccc(OC)cc2)n1
InChIInChI=1S/C21H22F3N5O/c1-25-20(26-13-15-3-5-16(6-4-15)21(22,23)24)27-14-17-11-12-29(28-17)18-7-9-19(30-2)10-8-18/h3-12H,13-14H2,1-2H3,(H2,25,26,27)
InChIKeyMNHZNTSSRDNBQS-UHFFFAOYSA-N
XLogP3.76
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111877072
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227214
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111259009
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111169337
1-(furan-2-ylmethyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine
CID 75493916
1-[(2-methoxyphenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217042
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111589898
1-(3-ethoxypropyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine
CID 111223721
tert-butyl N-[3-[[N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886780
1-(3-ethoxy-4-methylpentyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111717579
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599317
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111798507

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111420771) is 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(C(F)(F)F)cc1)NCc1ccn(-c2ccc(OC)cc2)n1.
What is the InChIKey of 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is MNHZNTSSRDNBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-25-20(26-13-15-3-5-16(6-4-15)21(22,23)24)27-14-17-11-12-29(28-17)18-7-9-19(30-2)10-8-18/h3-12H,13-14H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 417.44 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111420771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).