1-(4-butan-2-ylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine

C18H27N5 — CID 111042581

IUPAC1-(4-butan-2-ylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
SMILESCCC(C)c1ccc(N/C(N)=N/CCCc2cn[nH]c2C)cc1
InChIInChI=1S/C18H27N5/c1-4-13(2)15-7-9-17(10-8-15)22-18(19)20-11-5-6-16-12-21-23-14(16)3/h7-10,12-13H,4-6,11H2,1-3H3,(H,21,23)(H3,19,20,22)
InChIKeyFUMULHHPPRXUBD-UHFFFAOYSA-N
MW313.45 g/mol
LogP3.59
Rot. Bonds7

About 1-(4-butan-2-ylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine

1-(4-butan-2-ylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine (PubChem CID 111042581) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
PubChem CID111042581
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name1-(4-butan-2-ylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
SMILESCCC(C)c1ccc(N/C(N)=N/CCCc2cn[nH]c2C)cc1
InChIInChI=1S/C18H27N5/c1-4-13(2)15-7-9-17(10-8-15)22-18(19)20-11-5-6-16-12-21-23-14(16)3/h7-10,12-13H,4-6,11H2,1-3H3,(H,21,23)(H3,19,20,22)
InChIKeyFUMULHHPPRXUBD-UHFFFAOYSA-N
XLogP3.59
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(3,5-dimethylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111042590
1-(4-butan-2-ylphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111080237
1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
1-(6-methylheptan-2-yl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111042599
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide
CID 111087548
N-[4-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086193
1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111091178
1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide
CID 111811503
1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
CID 120603191
1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide
CID 111031547
N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111094948

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine (CID 111042581) is 1-(4-butan-2-ylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine is CCC(C)c1ccc(N/C(N)=N/CCCc2cn[nH]c2C)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?
The InChIKey is FUMULHHPPRXUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-4-13(2)15-7-9-17(10-8-15)22-18(19)20-11-5-6-16-12-21-23-14(16)3/h7-10,12-13H,4-6,11H2,1-3H3,(H,21,23)(H3,19,20,22).
What are the key properties of 1-(4-butan-2-ylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?
1-(4-butan-2-ylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine has a molecular weight of 313.45 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111042581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).