1-cyano-2-[[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

C23H19N7O2S — CID 56929353

IUPAC1-cyano-2-[[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2cccc(-n3cccn3)c2)cc1)Nc1ccncc1
InChIInChI=1S/C23H19N7O2S/c24-17-27-23(29-19-9-12-25-13-10-19)26-16-18-5-7-21(8-6-18)33(31,32)22-4-1-3-20(15-22)30-14-2-11-28-30/h1-15H,16H2,(H2,25,26,27,29)
InChIKeyJQZHHDSTOJKGPF-UHFFFAOYSA-N
MW457.52 g/mol
LogP3.14
Rot. Bonds6

About 1-cyano-2-[[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

1-cyano-2-[[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (PubChem CID 56929353) has the molecular formula C23H19N7O2S and a molecular weight of 457.52 g/mol. Its IUPAC name is 1-cyano-2-[[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
PubChem CID56929353
Molecular FormulaC23H19N7O2S
Molecular Weight457.52 g/mol
Exact Mass457.13
IUPAC Name1-cyano-2-[[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2cccc(-n3cccn3)c2)cc1)Nc1ccncc1
InChIInChI=1S/C23H19N7O2S/c24-17-27-23(29-19-9-12-25-13-10-19)26-16-18-5-7-21(8-6-18)33(31,32)22-4-1-3-20(15-22)30-14-2-11-28-30/h1-15H,16H2,(H2,25,26,27,29)
InChIKeyJQZHHDSTOJKGPF-UHFFFAOYSA-N
XLogP3.14
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (CID 56929353) is 1-cyano-2-[[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\Cc1ccc(S(=O)(=O)c2cccc(-n3cccn3)c2)cc1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The InChIKey is JQZHHDSTOJKGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O2S/c24-17-27-23(29-19-9-12-25-13-10-19)26-16-18-5-7-21(8-6-18)33(31,32)22-4-1-3-20(15-22)30-14-2-11-28-30/h1-15H,16H2,(H2,25,26,27,29).
What are the key properties of 1-cyano-2-[[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine has a molecular weight of 457.52 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 56929353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).