2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

C19H24F3N7 — CID 109471181

IUPAC2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCc1nn(-c2ccccc2)c(N)c1C#N)NCCC(F)(F)F
InChIInChI=1S/C19H24F3N7/c1-2-25-18(27-12-10-19(20,21)22)26-11-6-9-16-15(13-23)17(24)29(28-16)14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-12,24H2,1H3,(H2,25,26,27)
InChIKeyFARWDSCRDJSYBY-UHFFFAOYSA-N
MW407.44 g/mol
LogP2.77
Rot. Bonds8

About 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471181) has the molecular formula C19H24F3N7 and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471181
Molecular FormulaC19H24F3N7
Molecular Weight407.44 g/mol
Exact Mass407.20
IUPAC Name2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCc1nn(-c2ccccc2)c(N)c1C#N)NCCC(F)(F)F
InChIInChI=1S/C19H24F3N7/c1-2-25-18(27-12-10-19(20,21)22)26-11-6-9-16-15(13-23)17(24)29(28-16)14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-12,24H2,1H3,(H2,25,26,27)
InChIKeyFARWDSCRDJSYBY-UHFFFAOYSA-N
XLogP2.77
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.77
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-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349340
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-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415434
2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-butan-2-yl-3-ethylguanidine
CID 110944056
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-benzyl-3-ethylguanidine
CID 110952988
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111006327
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-phenylpyrazol-3-yl)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111717093
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
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111230969
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111243435

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109471181) is 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCCc1nn(-c2ccccc2)c(N)c1C#N)NCCC(F)(F)F.
What is the InChIKey of 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is FARWDSCRDJSYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7/c1-2-25-18(27-12-10-19(20,21)22)26-11-6-9-16-15(13-23)17(24)29(28-16)14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-12,24H2,1H3,(H2,25,26,27).
What are the key properties of 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 407.44 g/mol, XLogP of 2.77, 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-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).