1-(2,5-diethoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]guanidine

C17H25N5O2 — CID 111090131

IUPAC1-(2,5-diethoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2c(C)n[nH]c2C)c1
InChIInChI=1S/C17H25N5O2/c1-5-23-13-7-8-16(24-6-2)15(9-13)20-17(18)19-10-14-11(3)21-22-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,21,22)(H3,18,19,20)
InChIKeyXOPJIHZDDKPQGV-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.75
Rot. Bonds7

About 1-(2,5-diethoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]guanidine

1-(2,5-diethoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]guanidine (PubChem CID 111090131) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]guanidine
PubChem CID111090131
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name1-(2,5-diethoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2c(C)n[nH]c2C)c1
InChIInChI=1S/C17H25N5O2/c1-5-23-13-7-8-16(24-6-2)15(9-13)20-17(18)19-10-14-11(3)21-22-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,21,22)(H3,18,19,20)
InChIKeyXOPJIHZDDKPQGV-UHFFFAOYSA-N
XLogP2.75
TPSA97.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2,5-diethoxyphenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]guanidine
CID 111078945
1-(2,5-diethoxyphenyl)-2-[(2,5-dimethylfuran-3-yl)methyl]guanidine
CID 111813264
1-(2,5-diethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111822463
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023388
1-(2,5-diethoxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111025242
1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045391
1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111054067
1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111800679
1-(2,5-diethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111099521
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine
CID 111815852
1-(2,5-diethoxyphenyl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111095528

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]guanidine (CID 111090131) is 1-(2,5-diethoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]guanidine is CCOc1ccc(OCC)c(N/C(N)=N/Cc2c(C)n[nH]c2C)c1.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]guanidine?
The InChIKey is XOPJIHZDDKPQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-5-23-13-7-8-16(24-6-2)15(9-13)20-17(18)19-10-14-11(3)21-22-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,21,22)(H3,18,19,20).
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]guanidine?
1-(2,5-diethoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]guanidine has a molecular weight of 331.42 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111090131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).