2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(6-methylheptan-2-yl)guanidine

C22H32FN7 — CID 111823377

IUPAC2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(6-methylheptan-2-yl)guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N
InChIInChI=1S/C22H32FN7/c1-15(2)6-4-7-16(3)28-22(26)27-13-5-8-20-19(14-24)21(25)30(29-20)18-11-9-17(23)10-12-18/h9-12,15-16H,4-8,13,25H2,1-3H3,(H3,26,27,28)
InChIKeyAHKUDMJPJGPPCN-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.52
Rot. Bonds10

About 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(6-methylheptan-2-yl)guanidine

2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(6-methylheptan-2-yl)guanidine (PubChem CID 111823377) has the molecular formula C22H32FN7 and a molecular weight of 413.55 g/mol. Its IUPAC name is 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(6-methylheptan-2-yl)guanidine.

Molecular Properties

Compound Name2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(6-methylheptan-2-yl)guanidine
PubChem CID111823377
Molecular FormulaC22H32FN7
Molecular Weight413.55 g/mol
Exact Mass413.27
IUPAC Name2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(6-methylheptan-2-yl)guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N
InChIInChI=1S/C22H32FN7/c1-15(2)6-4-7-16(3)28-22(26)27-13-5-8-20-19(14-24)21(25)30(29-20)18-11-9-17(23)10-12-18/h9-12,15-16H,4-8,13,25H2,1-3H3,(H3,26,27,28)
InChIKeyAHKUDMJPJGPPCN-UHFFFAOYSA-N
XLogP3.52
TPSA118.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(6-methylheptan-2-yl)guanidine?
The IUPAC name of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(6-methylheptan-2-yl)guanidine (CID 111823377) is 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(6-methylheptan-2-yl)guanidine.
What is the SMILES notation for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(6-methylheptan-2-yl)guanidine?
The canonical SMILES for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(6-methylheptan-2-yl)guanidine is CC(C)CCCC(C)N/C(N)=N/CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N.
What is the InChIKey of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(6-methylheptan-2-yl)guanidine?
The InChIKey is AHKUDMJPJGPPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN7/c1-15(2)6-4-7-16(3)28-22(26)27-13-5-8-20-19(14-24)21(25)30(29-20)18-11-9-17(23)10-12-18/h9-12,15-16H,4-8,13,25H2,1-3H3,(H3,26,27,28).
What are the key properties of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(6-methylheptan-2-yl)guanidine?
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(6-methylheptan-2-yl)guanidine has a molecular weight of 413.55 g/mol, XLogP of 3.52, 10 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-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(6-methylheptan-2-yl)guanidine is sourced from PubChem (CID 111823377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).