1-(3-methylbutyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine

C16H23N5 — CID 111074457

IUPAC1-(3-methylbutyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
SMILESCC(C)CCN/C(N)=N/Cc1ccccc1-n1cccn1
InChIInChI=1S/C16H23N5/c1-13(2)8-10-18-16(17)19-12-14-6-3-4-7-15(14)21-11-5-9-20-21/h3-7,9,11,13H,8,10,12H2,1-2H3,(H3,17,18,19)
InChIKeyVFSIGIMMBAOSGJ-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.32
Rot. Bonds6

About 1-(3-methylbutyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine

1-(3-methylbutyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine (PubChem CID 111074457) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
PubChem CID111074457
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name1-(3-methylbutyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
SMILESCC(C)CCN/C(N)=N/Cc1ccccc1-n1cccn1
InChIInChI=1S/C16H23N5/c1-13(2)8-10-18-16(17)19-12-14-6-3-4-7-15(14)21-11-5-9-20-21/h3-7,9,11,13H,8,10,12H2,1-2H3,(H3,17,18,19)
InChIKeyVFSIGIMMBAOSGJ-UHFFFAOYSA-N
XLogP2.32
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.32
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-butan-2-yl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110920420
1-tert-butyl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
CID 62362234
1-(3-morpholin-4-ylpropyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
CID 111074475
1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111083333
1-propyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111038103
2-(3-methylbutyl)-1-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111039633
1-ethyl-2-[(2-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471983
1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111023317
1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111059514
1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111813422
1-propyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063312
2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111024821

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine?
The IUPAC name of 1-(3-methylbutyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine (CID 111074457) is 1-(3-methylbutyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-methylbutyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-methylbutyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine is CC(C)CCN/C(N)=N/Cc1ccccc1-n1cccn1.
What is the InChIKey of 1-(3-methylbutyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine?
The InChIKey is VFSIGIMMBAOSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-13(2)8-10-18-16(17)19-12-14-6-3-4-7-15(14)21-11-5-9-20-21/h3-7,9,11,13H,8,10,12H2,1-2H3,(H3,17,18,19).
What are the key properties of 1-(3-methylbutyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine?
1-(3-methylbutyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine has a molecular weight of 285.39 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111074457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).