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

C22H24ClN7 — CID 111175936

IUPAC1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCc1cccc(Cl)c1
InChIInChI=1S/C22H24ClN7/c1-26-22(28-15-16-7-5-8-17(23)13-16)27-12-6-11-20-19(14-24)21(25)30(29-20)18-9-3-2-4-10-18/h2-5,7-10,13H,6,11-12,15,25H2,1H3,(H2,26,27,28)
InChIKeyLBVWFXLSJWOREQ-UHFFFAOYSA-N
MW421.94 g/mol
LogP3.28
Rot. Bonds7

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

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine (PubChem CID 111175936) has the molecular formula C22H24ClN7 and a molecular weight of 421.94 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
PubChem CID111175936
Molecular FormulaC22H24ClN7
Molecular Weight421.94 g/mol
Exact Mass421.18
IUPAC Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCc1cccc(Cl)c1
InChIInChI=1S/C22H24ClN7/c1-26-22(28-15-16-7-5-8-17(23)13-16)27-12-6-11-20-19(14-24)21(25)30(29-20)18-9-3-2-4-10-18/h2-5,7-10,13H,6,11-12,15,25H2,1H3,(H2,26,27,28)
InChIKeyLBVWFXLSJWOREQ-UHFFFAOYSA-N
XLogP3.28
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.94
LogP ≤ 53.28
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]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176051
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-[(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-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229726
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-(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]-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-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586425
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine (CID 111175936) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine is C/N=C(\NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCc1cccc(Cl)c1.
What is the InChIKey of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine?
The InChIKey is LBVWFXLSJWOREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7/c1-26-22(28-15-16-7-5-8-17(23)13-16)27-12-6-11-20-19(14-24)21(25)30(29-20)18-9-3-2-4-10-18/h2-5,7-10,13H,6,11-12,15,25H2,1H3,(H2,26,27,28).
What are the key properties of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine?
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine has a molecular weight of 421.94 g/mol, XLogP of 3.28, 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]-3-[(3-chlorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111175936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).