1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine

C18H25N7 — CID 111226879

IUPAC1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCCCc1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C18H25N7/c1-3-11-22-18(21-2)23-12-7-10-16-15(13-19)17(20)25(24-16)14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-12,20H2,1-2H3,(H2,21,22,23)
InChIKeyOHGHRCLEVCOTFT-UHFFFAOYSA-N
MW339.45 g/mol
LogP1.83
Rot. Bonds7

About 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine (PubChem CID 111226879) has the molecular formula C18H25N7 and a molecular weight of 339.45 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine.

Molecular Properties

Compound Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine
PubChem CID111226879
Molecular FormulaC18H25N7
Molecular Weight339.45 g/mol
Exact Mass339.22
IUPAC Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCCCc1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C18H25N7/c1-3-11-22-18(21-2)23-12-7-10-16-15(13-19)17(20)25(24-16)14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-12,20H2,1-2H3,(H2,21,22,23)
InChIKeyOHGHRCLEVCOTFT-UHFFFAOYSA-N
XLogP1.83
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 51.83
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-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-propylguanidine
CID 111227471
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111636141
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945928
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111372561
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-heptan-2-yl-2-methylguanidine
CID 111195388
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-phenylpyrazol-3-yl)propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265683
2-[[N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111382963
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 111208923
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676636
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110934340
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111175936

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine?
The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine (CID 111226879) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine.
What is the SMILES notation for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine?
The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine is CCCN/C(=N\C)NCCCc1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine?
The InChIKey is OHGHRCLEVCOTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7/c1-3-11-22-18(21-2)23-12-7-10-16-15(13-19)17(20)25(24-16)14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-12,20H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine?
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine has a molecular weight of 339.45 g/mol, XLogP of 1.83, 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-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine is sourced from PubChem (CID 111226879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).