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

C18H24FN7 — CID 111823419

IUPAC2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-butylguanidine
SMILESCCCCN/C(N)=N/CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N
InChIInChI=1S/C18H24FN7/c1-2-3-10-23-18(22)24-11-4-5-16-15(12-20)17(21)26(25-16)14-8-6-13(19)7-9-14/h6-9H,2-5,10-11,21H2,1H3,(H3,22,23,24)
InChIKeyVZBMPAUGWYQNLB-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.10
Rot. Bonds8

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

2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-butylguanidine (PubChem CID 111823419) has the molecular formula C18H24FN7 and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-butylguanidine.

Molecular Properties

Compound Name2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-butylguanidine
PubChem CID111823419
Molecular FormulaC18H24FN7
Molecular Weight357.44 g/mol
Exact Mass357.21
IUPAC Name2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-butylguanidine
SMILESCCCCN/C(N)=N/CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N
InChIInChI=1S/C18H24FN7/c1-2-3-10-23-18(22)24-11-4-5-16-15(12-20)17(21)26(25-16)14-8-6-13(19)7-9-14/h6-9H,2-5,10-11,21H2,1H3,(H3,22,23,24)
InChIKeyVZBMPAUGWYQNLB-UHFFFAOYSA-N
XLogP2.10
TPSA118.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.10
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-ethyl-3-pentylguanidine
CID 111129946
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111823375
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide
CID 111239560
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-propylguanidine
CID 111227471
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-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111823386
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344531
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110942142
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135766
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111894400
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-(3-propan-2-ylphenyl)guanidine
CID 111823371

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-butylguanidine?
The IUPAC name of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-butylguanidine (CID 111823419) is 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-butylguanidine.
What is the SMILES notation for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-butylguanidine?
The canonical SMILES for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-butylguanidine is CCCCN/C(N)=N/CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N.
What is the InChIKey of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-butylguanidine?
The InChIKey is VZBMPAUGWYQNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN7/c1-2-3-10-23-18(22)24-11-4-5-16-15(12-20)17(21)26(25-16)14-8-6-13(19)7-9-14/h6-9H,2-5,10-11,21H2,1H3,(H3,22,23,24).
What are the key properties of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-butylguanidine?
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-butylguanidine has a molecular weight of 357.44 g/mol, XLogP of 2.10, 8 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-butylguanidine is sourced from PubChem (CID 111823419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).