2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine

C21H25N5O — CID 111073865

IUPAC2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCOc1ccc(-n2ccc(C/N=C(\N)Nc3cccc(C(C)C)c3)n2)cc1
InChIInChI=1S/C21H25N5O/c1-15(2)16-5-4-6-17(13-16)24-21(22)23-14-18-11-12-26(25-18)19-7-9-20(27-3)10-8-19/h4-13,15H,14H2,1-3H3,(H3,22,23,24)
InChIKeyPYPDLVAFBGHZHJ-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.93
Rot. Bonds6

About 2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine

2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine (PubChem CID 111073865) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
PubChem CID111073865
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCOc1ccc(-n2ccc(C/N=C(\N)Nc3cccc(C(C)C)c3)n2)cc1
InChIInChI=1S/C21H25N5O/c1-15(2)16-5-4-6-17(13-16)24-21(22)23-14-18-11-12-26(25-18)19-7-9-20(27-3)10-8-19/h4-13,15H,14H2,1-3H3,(H3,22,23,24)
InChIKeyPYPDLVAFBGHZHJ-UHFFFAOYSA-N
XLogP3.93
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
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-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 111073863
1,1-diethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 111073831
2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111803089
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460561
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111085182
methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate
CID 111063925
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111817470
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111098950
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 111073871
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000418
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111809094
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine?
The IUPAC name of 2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine (CID 111073865) is 2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine.
What is the SMILES notation for 2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine?
The canonical SMILES for 2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine is COc1ccc(-n2ccc(C/N=C(\N)Nc3cccc(C(C)C)c3)n2)cc1.
What is the InChIKey of 2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine?
The InChIKey is PYPDLVAFBGHZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-15(2)16-5-4-6-17(13-16)24-21(22)23-14-18-11-12-26(25-18)19-7-9-20(27-3)10-8-19/h4-13,15H,14H2,1-3H3,(H3,22,23,24).
What are the key properties of 2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine?
2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine has a molecular weight of 363.47 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine is sourced from PubChem (CID 111073865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).