1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C22H28N8O — CID 111586425

IUPAC1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCc1cc(C(C)C)no1
InChIInChI=1S/C22H28N8O/c1-15(2)20-12-17(31-29-20)14-27-22(25-3)26-11-7-10-19-18(13-23)21(24)30(28-19)16-8-5-4-6-9-16/h4-6,8-9,12,15H,7,10-11,14,24H2,1-3H3,(H2,25,26,27)
InChIKeyDRLCBLSZIJBUGA-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.74
Rot. Bonds8

About 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111586425) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111586425
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCc1cc(C(C)C)no1
InChIInChI=1S/C22H28N8O/c1-15(2)20-12-17(31-29-20)14-27-22(25-3)26-11-7-10-19-18(13-23)21(24)30(28-19)16-8-5-4-6-9-16/h4-6,8-9,12,15H,7,10-11,14,24H2,1-3H3,(H2,25,26,27)
InChIKeyDRLCBLSZIJBUGA-UHFFFAOYSA-N
XLogP2.74
TPSA130.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586424
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]-2-methyl-3-propylguanidine
CID 111226879
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-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111175936
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265683
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111938585
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]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523919
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]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111372561

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111586425) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is C/N=C(/NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCc1cc(C(C)C)no1.
What is the InChIKey of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is DRLCBLSZIJBUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O/c1-15(2)20-12-17(31-29-20)14-27-22(25-3)26-11-7-10-19-18(13-23)21(24)30(28-19)16-8-5-4-6-9-16/h4-6,8-9,12,15H,7,10-11,14,24H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 420.52 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111586425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).