1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine

C20H23N5O2 — CID 110028964

IUPAC1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2cn(C)nc2-c2ccccc2)cc1OC
InChIInChI=1S/C20H23N5O2/c1-25-13-15(19(24-25)14-7-5-4-6-8-14)12-22-20(21)23-16-9-10-17(26-2)18(11-16)27-3/h4-11,13H,12H2,1-3H3,(H3,21,22,23)
InChIKeyUJQAJBMYQTUZBB-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.03
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine

1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 110028964) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
PubChem CID110028964
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2cn(C)nc2-c2ccccc2)cc1OC
InChIInChI=1S/C20H23N5O2/c1-25-13-15(19(24-25)14-7-5-4-6-8-14)12-22-20(21)23-16-9-10-17(26-2)18(11-16)27-3/h4-11,13H,12H2,1-3H3,(H3,21,22,23)
InChIKeyUJQAJBMYQTUZBB-UHFFFAOYSA-N
XLogP3.03
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-dimethylphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110028989
2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
CID 110028940
2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111045422
2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110028939
1-(3,4-dimethoxyphenyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038290
1-(3,4-dimethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111099498
2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111092798
2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111044381
1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine
CID 111096255
1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111031665
1-(6-methylheptan-2-yl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110029033
1-(3,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808554

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine (CID 110028964) is 1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine is COc1ccc(N/C(N)=N/Cc2cn(C)nc2-c2ccccc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine?
The InChIKey is UJQAJBMYQTUZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-25-13-15(19(24-25)14-7-5-4-6-8-14)12-22-20(21)23-16-9-10-17(26-2)18(11-16)27-3/h4-11,13H,12H2,1-3H3,(H3,21,22,23).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine has a molecular weight of 365.44 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 110028964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).