1-[(3-chlorophenyl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine

C21H24ClN5 — CID 111177128

IUPAC1-[(3-chlorophenyl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(Cl)c1)NCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C21H24ClN5/c1-15-20(16(2)27(26-15)19-10-5-4-6-11-19)14-25-21(23-3)24-13-17-8-7-9-18(22)12-17/h4-12H,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyMCFMPICDDQBJBJ-UHFFFAOYSA-N
MW381.91 g/mol
LogP4.01
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine

1-[(3-chlorophenyl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine (PubChem CID 111177128) has the molecular formula C21H24ClN5 and a molecular weight of 381.91 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine
PubChem CID111177128
Molecular FormulaC21H24ClN5
Molecular Weight381.91 g/mol
Exact Mass381.17
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(Cl)c1)NCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C21H24ClN5/c1-15-20(16(2)27(26-15)19-10-5-4-6-11-19)14-25-21(23-3)24-13-17-8-7-9-18(22)12-17/h4-12H,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyMCFMPICDDQBJBJ-UHFFFAOYSA-N
XLogP4.01
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 54.01
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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900584
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853489
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111845504
N-[(3-chlorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 9427471
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377629
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706899
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217550
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949677
2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine
CID 110954308
tert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884699
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553874
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine
CID 111563848

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine (CID 111177128) is 1-[(3-chlorophenyl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine is C/N=C(/NCc1cccc(Cl)c1)NCc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine?
The InChIKey is MCFMPICDDQBJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5/c1-15-20(16(2)27(26-15)19-10-5-4-6-11-19)14-25-21(23-3)24-13-17-8-7-9-18(22)12-17/h4-12H,13-14H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine?
1-[(3-chlorophenyl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine has a molecular weight of 381.91 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111177128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).