N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide

C22H21N7O5S — CID 134281337

IUPACN-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide
SMILESCC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(S(C)(=O)=O)nc12
InChIInChI=1S/C22H21N7O5S/c1-13(2)18-12-23-28-19(18)26-22(35(3,33)34)27-21(28)25-16-6-4-5-15(11-16)24-20(30)14-7-9-17(10-8-14)29(31)32/h4-13H,1-3H3,(H,24,30)(H,25,26,27)
InChIKeyQMBPMTMXFDPZEG-UHFFFAOYSA-N
MW495.52 g/mol
LogP3.56
Rot. Bonds7

About N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide

N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide (PubChem CID 134281337) has the molecular formula C22H21N7O5S and a molecular weight of 495.52 g/mol. Its IUPAC name is N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide
PubChem CID134281337
Molecular FormulaC22H21N7O5S
Molecular Weight495.52 g/mol
Exact Mass495.13
IUPAC NameN-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide
SMILESCC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(S(C)(=O)=O)nc12
InChIInChI=1S/C22H21N7O5S/c1-13(2)18-12-23-28-19(18)26-22(35(3,33)34)27-21(28)25-16-6-4-5-15(11-16)24-20(30)14-7-9-17(10-8-14)29(31)32/h4-13H,1-3H3,(H,24,30)(H,25,26,27)
InChIKeyQMBPMTMXFDPZEG-UHFFFAOYSA-N
XLogP3.56
TPSA161.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide (CID 134281337) is N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide is CC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(S(C)(=O)=O)nc12.
What is the InChIKey of N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide?
The InChIKey is QMBPMTMXFDPZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O5S/c1-13(2)18-12-23-28-19(18)26-22(35(3,33)34)27-21(28)25-16-6-4-5-15(11-16)24-20(30)14-7-9-17(10-8-14)29(31)32/h4-13H,1-3H3,(H,24,30)(H,25,26,27).
What are the key properties of N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide?
N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide has a molecular weight of 495.52 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 134281337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).