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

C23H35N7O — CID 111709675

IUPAC1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCCCc1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C23H35N7O/c1-6-26-22(28-16-20(31-5)23(2,3)4)27-14-10-13-19-18(15-24)21(25)30(29-19)17-11-8-7-9-12-17/h7-9,11-12,20H,6,10,13-14,16,25H2,1-5H3,(H2,26,27,28)
InChIKeyFDFYZHVGSFMYTJ-UHFFFAOYSA-N
MW425.58 g/mol
LogP2.87
Rot. Bonds9

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

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine (PubChem CID 111709675) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine.

Molecular Properties

Compound Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine
PubChem CID111709675
Molecular FormulaC23H35N7O
Molecular Weight425.58 g/mol
Exact Mass425.29
IUPAC Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCCCc1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C23H35N7O/c1-6-26-22(28-16-20(31-5)23(2,3)4)27-14-10-13-19-18(15-24)21(25)30(29-19)17-11-8-7-9-12-17/h7-9,11-12,20H,6,10,13-14,16,25H2,1-5H3,(H2,26,27,28)
InChIKeyFDFYZHVGSFMYTJ-UHFFFAOYSA-N
XLogP2.87
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-phenylpyrazol-3-yl)propyl]-2-benzyl-3-ethylguanidine
CID 110952988
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111243435
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111230969
2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471181
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111881386
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111900693
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111877238
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111710057
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine
CID 111226879
2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111717093
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111902760
2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349340

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine?
The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine (CID 111709675) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine.
What is the SMILES notation for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine?
The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine is CCN/C(=N\CC(OC)C(C)(C)C)NCCCc1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine?
The InChIKey is FDFYZHVGSFMYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O/c1-6-26-22(28-16-20(31-5)23(2,3)4)27-14-10-13-19-18(15-24)21(25)30(29-19)17-11-8-7-9-12-17/h7-9,11-12,20H,6,10,13-14,16,25H2,1-5H3,(H2,26,27,28).
What are the key properties of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine?
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine has a molecular weight of 425.58 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine is sourced from PubChem (CID 111709675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).