N-[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-5-(dimethylamino)phenyl]methanesulfonamide

C17H17N9O2S — CID 58120851

IUPACN-[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-5-(dimethylamino)phenyl]methanesulfonamide
SMILESCN(C)c1ccc(/N=N/c2c(C#N)cnn2-c2ncccn2)c(NS(C)(=O)=O)c1
InChIInChI=1S/C17H17N9O2S/c1-25(2)13-5-6-14(15(9-13)24-29(3,27)28)22-23-16-12(10-18)11-21-26(16)17-19-7-4-8-20-17/h4-9,11,24H,1-3H3/b23-22+
InChIKeyULEWKKDHPQAYKA-GHVJWSGMSA-N
MW411.45 g/mol
LogP2.39
Rot. Bonds6

About N-[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-5-(dimethylamino)phenyl]methanesulfonamide

N-[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-5-(dimethylamino)phenyl]methanesulfonamide (PubChem CID 58120851) has the molecular formula C17H17N9O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is N-[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-5-(dimethylamino)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-5-(dimethylamino)phenyl]methanesulfonamide
PubChem CID58120851
Molecular FormulaC17H17N9O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC NameN-[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-5-(dimethylamino)phenyl]methanesulfonamide
SMILESCN(C)c1ccc(/N=N/c2c(C#N)cnn2-c2ncccn2)c(NS(C)(=O)=O)c1
InChIInChI=1S/C17H17N9O2S/c1-25(2)13-5-6-14(15(9-13)24-29(3,27)28)22-23-16-12(10-18)11-21-26(16)17-19-7-4-8-20-17/h4-9,11,24H,1-3H3/b23-22+
InChIKeyULEWKKDHPQAYKA-GHVJWSGMSA-N
XLogP2.39
TPSA141.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-5-(dimethylamino)phenyl]methanesulfonamide?
The IUPAC name of N-[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-5-(dimethylamino)phenyl]methanesulfonamide (CID 58120851) is N-[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-5-(dimethylamino)phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-5-(dimethylamino)phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-5-(dimethylamino)phenyl]methanesulfonamide is CN(C)c1ccc(/N=N/c2c(C#N)cnn2-c2ncccn2)c(NS(C)(=O)=O)c1.
What is the InChIKey of N-[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-5-(dimethylamino)phenyl]methanesulfonamide?
The InChIKey is ULEWKKDHPQAYKA-GHVJWSGMSA-N. The full InChI is InChI=1S/C17H17N9O2S/c1-25(2)13-5-6-14(15(9-13)24-29(3,27)28)22-23-16-12(10-18)11-21-26(16)17-19-7-4-8-20-17/h4-9,11,24H,1-3H3/b23-22+.
What are the key properties of N-[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-5-(dimethylamino)phenyl]methanesulfonamide?
N-[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-5-(dimethylamino)phenyl]methanesulfonamide has a molecular weight of 411.45 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-5-(dimethylamino)phenyl]methanesulfonamide is sourced from PubChem (CID 58120851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).