1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine

C17H24ClN5 — CID 111130994

IUPAC1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1c(C)nn(C)c1C)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN5/c1-12-16(13(2)23(4)22-12)9-10-20-17(19-3)21-11-14-5-7-15(18)8-6-14/h5-8H,9-11H2,1-4H3,(H2,19,20,21)
InChIKeyIFFHYUXAADGJMH-UHFFFAOYSA-N
MW333.87 g/mol
LogP2.60
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine

1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111130994) has the molecular formula C17H24ClN5 and a molecular weight of 333.87 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
PubChem CID111130994
Molecular FormulaC17H24ClN5
Molecular Weight333.87 g/mol
Exact Mass333.17
IUPAC Name1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1c(C)nn(C)c1C)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN5/c1-12-16(13(2)23(4)22-12)9-10-20-17(19-3)21-11-14-5-7-15(18)8-6-14/h5-8H,9-11H2,1-4H3,(H2,19,20,21)
InChIKeyIFFHYUXAADGJMH-UHFFFAOYSA-N
XLogP2.60
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.87
LogP ≤ 52.60
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

2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111899836
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111200549
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111901773
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111876205
N-[(4-chlorophenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 41360467
2-methyl-1-(2-phenylethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111134476
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111264656
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111169565
1-[(2-ethylphenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111635774
2-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111295280
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111362093
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111614024

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (CID 111130994) is 1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1c(C)nn(C)c1C)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is IFFHYUXAADGJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5/c1-12-16(13(2)23(4)22-12)9-10-20-17(19-3)21-11-14-5-7-15(18)8-6-14/h5-8H,9-11H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 333.87 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111130994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).