1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C19H24F3N7 — CID 109473721

IUPAC1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCc1nn(-c2ccc(C)cc2)c(N)c1C#N)NCCC(F)(F)F
InChIInChI=1S/C19H24F3N7/c1-13-5-7-14(8-6-13)29-17(24)15(12-23)16(28-29)4-3-10-26-18(25-2)27-11-9-19(20,21)22/h5-8H,3-4,9-11,24H2,1-2H3,(H2,25,26,27)
InChIKeyHIYZLUGMHGYUAR-UHFFFAOYSA-N
MW407.44 g/mol
LogP2.68
Rot. Bonds7

About 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109473721) has the molecular formula C19H24F3N7 and a molecular weight of 407.44 g/mol. Its IUPAC name is 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109473721
Molecular FormulaC19H24F3N7
Molecular Weight407.44 g/mol
Exact Mass407.20
IUPAC Name1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCc1nn(-c2ccc(C)cc2)c(N)c1C#N)NCCC(F)(F)F
InChIInChI=1S/C19H24F3N7/c1-13-5-7-14(8-6-13)29-17(24)15(12-23)16(28-29)4-3-10-26-18(25-2)27-11-9-19(20,21)22/h5-8H,3-4,9-11,24H2,1-2H3,(H2,25,26,27)
InChIKeyHIYZLUGMHGYUAR-UHFFFAOYSA-N
XLogP2.68
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.68
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-(4-methylphenyl)pyrazol-3-yl]propyl]-2,3-dimethylguanidine
CID 111722599
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-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277332
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine
CID 111226879
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-dimethylphenyl)methyl]-2-methylguanidine
CID 111938585
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]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111710057
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265683
2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471181
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]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523781

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109473721) is 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCCc1nn(-c2ccc(C)cc2)c(N)c1C#N)NCCC(F)(F)F.
What is the InChIKey of 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is HIYZLUGMHGYUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7/c1-13-5-7-14(8-6-13)29-17(24)15(12-23)16(28-29)4-3-10-26-18(25-2)27-11-9-19(20,21)22/h5-8H,3-4,9-11,24H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 407.44 g/mol, XLogP of 2.68, 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-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109473721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).