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

C23H31N7 — CID 111208923

IUPAC1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCCC1=CCCCC1
InChIInChI=1S/C23H31N7/c1-26-23(28-16-14-18-9-4-2-5-10-18)27-15-8-13-21-20(17-24)22(25)30(29-21)19-11-6-3-7-12-19/h3,6-7,9,11-12H,2,4-5,8,10,13-16,25H2,1H3,(H2,26,27,28)
InChIKeyCLKWVHCGMUWZEA-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.31
Rot. Bonds8

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

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine (PubChem CID 111208923) has the molecular formula C23H31N7 and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
PubChem CID111208923
Molecular FormulaC23H31N7
Molecular Weight405.55 g/mol
Exact Mass405.26
IUPAC Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCCC1=CCCCC1
InChIInChI=1S/C23H31N7/c1-26-23(28-16-14-18-9-4-2-5-10-18)27-15-8-13-21-20(17-24)22(25)30(29-21)19-11-6-3-7-12-19/h3,6-7,9,11-12H,2,4-5,8,10,13-16,25H2,1H3,(H2,26,27,28)
InChIKeyCLKWVHCGMUWZEA-UHFFFAOYSA-N
XLogP3.31
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.31
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111209185
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-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229726
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-[(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]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111938585
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111379392
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370203
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]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676636

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine (CID 111208923) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine is C/N=C(/NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCCC1=CCCCC1.
What is the InChIKey of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine?
The InChIKey is CLKWVHCGMUWZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7/c1-26-23(28-16-14-18-9-4-2-5-10-18)27-15-8-13-21-20(17-24)22(25)30(29-21)19-11-6-3-7-12-19/h3,6-7,9,11-12H,2,4-5,8,10,13-16,25H2,1H3,(H2,26,27,28).
What are the key properties of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine?
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine has a molecular weight of 405.55 g/mol, XLogP of 3.31, 8 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-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111208923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).