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

C22H23ClFN7 — CID 111176051

IUPAC1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCc1cccc(Cl)c1
InChIInChI=1S/C22H23ClFN7/c1-27-22(29-14-15-4-2-5-16(23)12-15)28-11-3-6-20-19(13-25)21(26)31(30-20)18-9-7-17(24)8-10-18/h2,4-5,7-10,12H,3,6,11,14,26H2,1H3,(H2,27,28,29)
InChIKeyFIKREHFIVKNIFB-UHFFFAOYSA-N
MW439.93 g/mol
LogP3.42
Rot. Bonds7

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

1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine (PubChem CID 111176051) has the molecular formula C22H23ClFN7 and a molecular weight of 439.93 g/mol. Its IUPAC name is 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
PubChem CID111176051
Molecular FormulaC22H23ClFN7
Molecular Weight439.93 g/mol
Exact Mass439.17
IUPAC Name1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCc1cccc(Cl)c1
InChIInChI=1S/C22H23ClFN7/c1-27-22(29-14-15-4-2-5-16(23)12-15)28-11-3-6-20-19(13-25)21(26)31(30-20)18-9-7-17(24)8-10-18/h2,4-5,7-10,12H,3,6,11,14,26H2,1H3,(H2,27,28,29)
InChIKeyFIKREHFIVKNIFB-UHFFFAOYSA-N
XLogP3.42
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 53.42
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

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111175936
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-propylguanidine
CID 111227471
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266120
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229726
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259246
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345563
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881268
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523781
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265683
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111209185
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277332
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111710057

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine (CID 111176051) is 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine is C/N=C(/NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCc1cccc(Cl)c1.
What is the InChIKey of 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine?
The InChIKey is FIKREHFIVKNIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN7/c1-27-22(29-14-15-4-2-5-16(23)12-15)28-11-3-6-20-19(13-25)21(26)31(30-20)18-9-7-17(24)8-10-18/h2,4-5,7-10,12H,3,6,11,14,26H2,1H3,(H2,27,28,29).
What are the key properties of 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine?
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine has a molecular weight of 439.93 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111176051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).