N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide

C22H20N4O3S — CID 51592709

IUPACN-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide
SMILESC[C@@]1(NC(=O)c2ccc(-n3cccn3)c(C#Cc3ccccn3)c2)CCS(=O)(=O)C1
InChIInChI=1S/C22H20N4O3S/c1-22(10-14-30(28,29)16-22)25-21(27)18-7-9-20(26-13-4-12-24-26)17(15-18)6-8-19-5-2-3-11-23-19/h2-5,7,9,11-13,15H,10,14,16H2,1H3,(H,25,27)/t22-/m1/s1
InChIKeyGACRFSNDBKHDJC-JOCHJYFZSA-N
MW420.49 g/mol
LogP1.97
Rot. Bonds3

About N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide

N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide (PubChem CID 51592709) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide.

Molecular Properties

Compound NameN-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide
PubChem CID51592709
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC NameN-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide
SMILESC[C@@]1(NC(=O)c2ccc(-n3cccn3)c(C#Cc3ccccn3)c2)CCS(=O)(=O)C1
InChIInChI=1S/C22H20N4O3S/c1-22(10-14-30(28,29)16-22)25-21(27)18-7-9-20(26-13-4-12-24-26)17(15-18)6-8-19-5-2-3-11-23-19/h2-5,7,9,11-13,15H,10,14,16H2,1H3,(H,25,27)/t22-/m1/s1
InChIKeyGACRFSNDBKHDJC-JOCHJYFZSA-N
XLogP1.97
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide?
The IUPAC name of N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide (CID 51592709) is N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide.
What is the SMILES notation for N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide?
The canonical SMILES for N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide is C[C@@]1(NC(=O)c2ccc(-n3cccn3)c(C#Cc3ccccn3)c2)CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide?
The InChIKey is GACRFSNDBKHDJC-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-22(10-14-30(28,29)16-22)25-21(27)18-7-9-20(26-13-4-12-24-26)17(15-18)6-8-19-5-2-3-11-23-19/h2-5,7,9,11-13,15H,10,14,16H2,1H3,(H,25,27)/t22-/m1/s1.
What are the key properties of N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide?
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide has a molecular weight of 420.49 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide is sourced from PubChem (CID 51592709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).