1-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C14H15ClF3N5 — CID 122097565

IUPAC1-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCn1cc(Cl)c(CN/C(N)=N/Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H15ClF3N5/c1-23-8-11(15)12(22-23)7-21-13(19)20-6-9-3-2-4-10(5-9)14(16,17)18/h2-5,8H,6-7H2,1H3,(H3,19,20,21)
InChIKeyRPILFCNCGRPNTP-UHFFFAOYSA-N
MW345.76 g/mol
LogP2.70
Rot. Bonds4

About 1-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 122097565) has the molecular formula C14H15ClF3N5 and a molecular weight of 345.76 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID122097565
Molecular FormulaC14H15ClF3N5
Molecular Weight345.76 g/mol
Exact Mass345.10
IUPAC Name1-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCn1cc(Cl)c(CN/C(N)=N/Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H15ClF3N5/c1-23-8-11(15)12(22-23)7-21-13(19)20-6-9-3-2-4-10(5-9)14(16,17)18/h2-5,8H,6-7H2,1H3,(H3,19,20,21)
InChIKeyRPILFCNCGRPNTP-UHFFFAOYSA-N
XLogP2.70
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 52.70
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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Related Compounds

1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120603215
1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 62363272
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 119140939
1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026726
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026699
1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120580620
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026700
1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 122099445
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268271
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 119141002
2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(3,4-dimethylphenyl)guanidine
CID 122097578
1-[4-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026709

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 122097565) is 1-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is Cn1cc(Cl)c(CN/C(N)=N/Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is RPILFCNCGRPNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N5/c1-23-8-11(15)12(22-23)7-21-13(19)20-6-9-3-2-4-10(5-9)14(16,17)18/h2-5,8H,6-7H2,1H3,(H3,19,20,21).
What are the key properties of 1-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 345.76 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 122097565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).