2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-propan-2-ylphenyl)guanidine

C23H26FN7 — CID 111823371

IUPAC2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCC(C)c1cccc(N/C(N)=N/CCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c1
InChIInChI=1S/C23H26FN7/c1-15(2)16-5-3-6-18(13-16)29-23(27)28-12-4-7-21-20(14-25)22(26)31(30-21)19-10-8-17(24)9-11-19/h3,5-6,8-11,13,15H,4,7,12,26H2,1-2H3,(H3,27,28,29)
InChIKeyCSIQNZSQGKPWLK-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.95
Rot. Bonds7

About 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-propan-2-ylphenyl)guanidine

2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-propan-2-ylphenyl)guanidine (PubChem CID 111823371) has the molecular formula C23H26FN7 and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-propan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-propan-2-ylphenyl)guanidine
PubChem CID111823371
Molecular FormulaC23H26FN7
Molecular Weight419.51 g/mol
Exact Mass419.22
IUPAC Name2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCC(C)c1cccc(N/C(N)=N/CCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c1
InChIInChI=1S/C23H26FN7/c1-15(2)16-5-3-6-18(13-16)29-23(27)28-12-4-7-21-20(14-25)22(26)31(30-21)19-10-8-17(24)9-11-19/h3,5-6,8-11,13,15H,4,7,12,26H2,1-2H3,(H3,27,28,29)
InChIKeyCSIQNZSQGKPWLK-UHFFFAOYSA-N
XLogP3.95
TPSA118.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111823386
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(6-methylheptan-2-yl)guanidine
CID 111823377
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-butylguanidine
CID 111823419
2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111088728
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-pentylguanidine
CID 111129946
2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111823431
2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111823434
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110989160
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3-ethyl-1-methylguanidine
CID 110951718
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111894400
N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide
CID 111154257
2-[3-(4-hydroxyphenyl)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111816054

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-propan-2-ylphenyl)guanidine?
The IUPAC name of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-propan-2-ylphenyl)guanidine (CID 111823371) is 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-propan-2-ylphenyl)guanidine.
What is the SMILES notation for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-propan-2-ylphenyl)guanidine?
The canonical SMILES for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-propan-2-ylphenyl)guanidine is CC(C)c1cccc(N/C(N)=N/CCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c1.
What is the InChIKey of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-propan-2-ylphenyl)guanidine?
The InChIKey is CSIQNZSQGKPWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7/c1-15(2)16-5-3-6-18(13-16)29-23(27)28-12-4-7-21-20(14-25)22(26)31(30-21)19-10-8-17(24)9-11-19/h3,5-6,8-11,13,15H,4,7,12,26H2,1-2H3,(H3,27,28,29).
What are the key properties of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-propan-2-ylphenyl)guanidine?
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-propan-2-ylphenyl)guanidine has a molecular weight of 419.51 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-propan-2-ylphenyl)guanidine is sourced from PubChem (CID 111823371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).