1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine

C22H32FN7O — CID 111710057

IUPAC1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
SMILESC/N=C(/NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCC(OC)C(C)(C)C
InChIInChI=1S/C22H32FN7O/c1-22(2,3)19(31-5)14-28-21(26-4)27-12-6-7-18-17(13-24)20(25)30(29-18)16-10-8-15(23)9-11-16/h8-11,19H,6-7,12,14,25H2,1-5H3,(H2,26,27,28)
InChIKeyITOLIKDPCSKKPO-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.62
Rot. Bonds8

About 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine

1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine (PubChem CID 111710057) has the molecular formula C22H32FN7O and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
PubChem CID111710057
Molecular FormulaC22H32FN7O
Molecular Weight429.54 g/mol
Exact Mass429.27
IUPAC Name1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
SMILESC/N=C(/NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCC(OC)C(C)(C)C
InChIInChI=1S/C22H32FN7O/c1-22(2,3)19(31-5)14-28-21(26-4)27-12-6-7-18-17(13-24)20(25)30(29-18)16-10-8-15(23)9-11-16/h8-11,19H,6-7,12,14,25H2,1-5H3,(H2,26,27,28)
InChIKeyITOLIKDPCSKKPO-UHFFFAOYSA-N
XLogP2.62
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(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]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345563
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111677718
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-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703377
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-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266120
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469787
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111709675
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-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473721

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The IUPAC name of 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine (CID 111710057) is 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine.
What is the SMILES notation for 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The canonical SMILES for 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine is C/N=C(/NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCC(OC)C(C)(C)C.
What is the InChIKey of 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The InChIKey is ITOLIKDPCSKKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN7O/c1-22(2,3)19(31-5)14-28-21(26-4)27-12-6-7-18-17(13-24)20(25)30(29-18)16-10-8-15(23)9-11-16/h8-11,19H,6-7,12,14,25H2,1-5H3,(H2,26,27,28).
What are the key properties of 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine has a molecular weight of 429.54 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine is sourced from PubChem (CID 111710057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).