1-(3-chloro-4-methoxyphenyl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine

C21H24ClN5O — CID 111069516

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCCc2cn(-c3ccccc3)nc2C)cc1Cl
InChIInChI=1S/C21H24ClN5O/c1-15-16(14-27(26-15)18-8-4-3-5-9-18)7-6-12-24-21(23)25-17-10-11-20(28-2)19(22)13-17/h3-5,8-11,13-14H,6-7,12H2,1-2H3,(H3,23,24,25)
InChIKeyNCZJVTKPOMMAJM-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.20
Rot. Bonds7

About 1-(3-chloro-4-methoxyphenyl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine

1-(3-chloro-4-methoxyphenyl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine (PubChem CID 111069516) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine
PubChem CID111069516
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCCc2cn(-c3ccccc3)nc2C)cc1Cl
InChIInChI=1S/C21H24ClN5O/c1-15-16(14-27(26-15)18-8-4-3-5-9-18)7-6-12-24-21(23)25-17-10-11-20(28-2)19(22)13-17/h3-5,8-11,13-14H,6-7,12H2,1-2H3,(H3,23,24,25)
InChIKeyNCZJVTKPOMMAJM-UHFFFAOYSA-N
XLogP4.20
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.20
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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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111069503
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]guanidine
CID 111026975
2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111037834
1-(2,5-dimethoxyphenyl)-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110027052
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111059159
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111075928
1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111046562
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine
CID 111033100
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111059158

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine (CID 111069516) is 1-(3-chloro-4-methoxyphenyl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine is COc1ccc(N/C(N)=N/CCCc2cn(-c3ccccc3)nc2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine?
The InChIKey is NCZJVTKPOMMAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-15-16(14-27(26-15)18-8-4-3-5-9-18)7-6-12-24-21(23)25-17-10-11-20(28-2)19(22)13-17/h3-5,8-11,13-14H,6-7,12H2,1-2H3,(H3,23,24,25).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine has a molecular weight of 397.91 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111069516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).