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

C20H27N7 — CID 111823473

IUPAC1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-(cyclobutylmethyl)guanidine
SMILESCc1ccc(-n2nc(CCCN/C(N)=N/CC3CCC3)c(C#N)c2N)cc1
InChIInChI=1S/C20H27N7/c1-14-7-9-16(10-8-14)27-19(22)17(12-21)18(26-27)6-3-11-24-20(23)25-13-15-4-2-5-15/h7-10,15H,2-6,11,13,22H2,1H3,(H3,23,24,25)
InChIKeyZLRKWMYTPWEFKI-UHFFFAOYSA-N
MW365.49 g/mol
LogP2.27
Rot. Bonds7

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

1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-(cyclobutylmethyl)guanidine (PubChem CID 111823473) has the molecular formula C20H27N7 and a molecular weight of 365.49 g/mol. Its IUPAC name is 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-(cyclobutylmethyl)guanidine.

Molecular Properties

Compound Name1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-(cyclobutylmethyl)guanidine
PubChem CID111823473
Molecular FormulaC20H27N7
Molecular Weight365.49 g/mol
Exact Mass365.23
IUPAC Name1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-(cyclobutylmethyl)guanidine
SMILESCc1ccc(-n2nc(CCCN/C(N)=N/CC3CCC3)c(C#N)c2N)cc1
InChIInChI=1S/C20H27N7/c1-14-7-9-16(10-8-14)27-19(22)17(12-21)18(26-27)6-3-11-24-20(23)25-13-15-4-2-5-15/h7-10,15H,2-6,11,13,22H2,1H3,(H3,23,24,25)
InChIKeyZLRKWMYTPWEFKI-UHFFFAOYSA-N
XLogP2.27
TPSA118.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 52.27
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'}

Analyze 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-(cyclobutylmethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-(cyclobutylmethyl)guanidine?
The IUPAC name of 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-(cyclobutylmethyl)guanidine (CID 111823473) is 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-(cyclobutylmethyl)guanidine.
What is the SMILES notation for 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-(cyclobutylmethyl)guanidine?
The canonical SMILES for 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-(cyclobutylmethyl)guanidine is Cc1ccc(-n2nc(CCCN/C(N)=N/CC3CCC3)c(C#N)c2N)cc1.
What is the InChIKey of 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-(cyclobutylmethyl)guanidine?
The InChIKey is ZLRKWMYTPWEFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7/c1-14-7-9-16(10-8-14)27-19(22)17(12-21)18(26-27)6-3-11-24-20(23)25-13-15-4-2-5-15/h7-10,15H,2-6,11,13,22H2,1H3,(H3,23,24,25).
What are the key properties of 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-(cyclobutylmethyl)guanidine?
1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-(cyclobutylmethyl)guanidine has a molecular weight of 365.49 g/mol, XLogP of 2.27, 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-(cyclobutylmethyl)guanidine is sourced from PubChem (CID 111823473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).