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

C24H28FN7 — CID 110951718

IUPAC2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)N(C)Cc1ccccc1
InChIInChI=1S/C24H28FN7/c1-3-28-24(31(2)17-18-8-5-4-6-9-18)29-15-7-10-22-21(16-26)23(27)32(30-22)20-13-11-19(25)12-14-20/h4-6,8-9,11-14H,3,7,10,15,17,27H2,1-2H3,(H,28,29)
InChIKeyGTTIHPQKPGSBTD-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.50
Rot. Bonds8

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

2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3-ethyl-1-methylguanidine (PubChem CID 110951718) has the molecular formula C24H28FN7 and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3-ethyl-1-methylguanidine.

Molecular Properties

Compound Name2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3-ethyl-1-methylguanidine
PubChem CID110951718
Molecular FormulaC24H28FN7
Molecular Weight433.54 g/mol
Exact Mass433.24
IUPAC Name2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)N(C)Cc1ccccc1
InChIInChI=1S/C24H28FN7/c1-3-28-24(31(2)17-18-8-5-4-6-9-18)29-15-7-10-22-21(16-26)23(27)32(30-22)20-13-11-19(25)12-14-20/h4-6,8-9,11-14H,3,7,10,15,17,27H2,1-2H3,(H,28,29)
InChIKeyGTTIHPQKPGSBTD-UHFFFAOYSA-N
XLogP3.50
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3-ethyl-1-methylguanidine?
The IUPAC name of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3-ethyl-1-methylguanidine (CID 110951718) is 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3-ethyl-1-methylguanidine.
What is the SMILES notation for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3-ethyl-1-methylguanidine?
The canonical SMILES for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3-ethyl-1-methylguanidine is CCN/C(=N\CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)N(C)Cc1ccccc1.
What is the InChIKey of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3-ethyl-1-methylguanidine?
The InChIKey is GTTIHPQKPGSBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7/c1-3-28-24(31(2)17-18-8-5-4-6-9-18)29-15-7-10-22-21(16-26)23(27)32(30-22)20-13-11-19(25)12-14-20/h4-6,8-9,11-14H,3,7,10,15,17,27H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3-ethyl-1-methylguanidine?
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3-ethyl-1-methylguanidine has a molecular weight of 433.54 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 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-benzyl-3-ethyl-1-methylguanidine is sourced from PubChem (CID 110951718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).