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

C24H29N7S — CID 111676636

IUPAC1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
SMILESC/N=C(/NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCC(C)Sc1ccccc1
InChIInChI=1S/C24H29N7S/c1-18(32-20-12-7-4-8-13-20)17-29-24(27-2)28-15-9-14-22-21(16-25)23(26)31(30-22)19-10-5-3-6-11-19/h3-8,10-13,18H,9,14-15,17,26H2,1-2H3,(H2,27,28,29)
InChIKeyAUNZAJCXXJWQPL-UHFFFAOYSA-N
MW447.61 g/mol
LogP3.60
Rot. Bonds9

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

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111676636) has the molecular formula C24H29N7S and a molecular weight of 447.61 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
PubChem CID111676636
Molecular FormulaC24H29N7S
Molecular Weight447.61 g/mol
Exact Mass447.22
IUPAC Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
SMILESC/N=C(/NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCC(C)Sc1ccccc1
InChIInChI=1S/C24H29N7S/c1-18(32-20-12-7-4-8-13-20)17-29-24(27-2)28-15-9-14-22-21(16-25)23(26)31(30-22)19-10-5-3-6-11-19/h3-8,10-13,18H,9,14-15,17,26H2,1-2H3,(H2,27,28,29)
InChIKeyAUNZAJCXXJWQPL-UHFFFAOYSA-N
XLogP3.60
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 53.60
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-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111372561
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-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111677718
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229726
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-heptan-2-yl-2-methylguanidine
CID 111195388
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-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945928
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]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 111208923
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110934340

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine (CID 111676636) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine is C/N=C(/NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCC(C)Sc1ccccc1.
What is the InChIKey of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is AUNZAJCXXJWQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7S/c1-18(32-20-12-7-4-8-13-20)17-29-24(27-2)28-15-9-14-22-21(16-25)23(26)31(30-22)19-10-5-3-6-11-19/h3-8,10-13,18H,9,14-15,17,26H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine?
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 447.61 g/mol, XLogP of 3.60, 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]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111676636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).