4-pyrazol-1-yl-3-(2-pyridin-3-ylethynyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide

C23H23N5O3S — CID 46953813

IUPAC4-pyrazol-1-yl-3-(2-pyridin-3-ylethynyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide
SMILESO=C(NCCS(=O)(=O)N1CCCC1)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1
InChIInChI=1S/C23H23N5O3S/c29-23(25-12-16-32(30,31)27-13-1-2-14-27)21-8-9-22(28-15-4-11-26-28)20(17-21)7-6-19-5-3-10-24-18-19/h3-5,8-11,15,17-18H,1-2,12-14,16H2,(H,25,29)
InChIKeyJUXVUAHXXATKHI-UHFFFAOYSA-N
MW449.54 g/mol
LogP1.82
Rot. Bonds6

About 4-pyrazol-1-yl-3-(2-pyridin-3-ylethynyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide

4-pyrazol-1-yl-3-(2-pyridin-3-ylethynyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide (PubChem CID 46953813) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 4-pyrazol-1-yl-3-(2-pyridin-3-ylethynyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide.

Molecular Properties

Compound Name4-pyrazol-1-yl-3-(2-pyridin-3-ylethynyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide
PubChem CID46953813
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name4-pyrazol-1-yl-3-(2-pyridin-3-ylethynyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide
SMILESO=C(NCCS(=O)(=O)N1CCCC1)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1
InChIInChI=1S/C23H23N5O3S/c29-23(25-12-16-32(30,31)27-13-1-2-14-27)21-8-9-22(28-15-4-11-26-28)20(17-21)7-6-19-5-3-10-24-18-19/h3-5,8-11,15,17-18H,1-2,12-14,16H2,(H,25,29)
InChIKeyJUXVUAHXXATKHI-UHFFFAOYSA-N
XLogP1.82
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 51.82
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 4-pyrazol-1-yl-3-(2-pyridin-3-ylethynyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide?
The IUPAC name of 4-pyrazol-1-yl-3-(2-pyridin-3-ylethynyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide (CID 46953813) is 4-pyrazol-1-yl-3-(2-pyridin-3-ylethynyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide.
What is the SMILES notation for 4-pyrazol-1-yl-3-(2-pyridin-3-ylethynyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide?
The canonical SMILES for 4-pyrazol-1-yl-3-(2-pyridin-3-ylethynyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide is O=C(NCCS(=O)(=O)N1CCCC1)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1.
What is the InChIKey of 4-pyrazol-1-yl-3-(2-pyridin-3-ylethynyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide?
The InChIKey is JUXVUAHXXATKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c29-23(25-12-16-32(30,31)27-13-1-2-14-27)21-8-9-22(28-15-4-11-26-28)20(17-21)7-6-19-5-3-10-24-18-19/h3-5,8-11,15,17-18H,1-2,12-14,16H2,(H,25,29).
What are the key properties of 4-pyrazol-1-yl-3-(2-pyridin-3-ylethynyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide?
4-pyrazol-1-yl-3-(2-pyridin-3-ylethynyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide has a molecular weight of 449.54 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrazol-1-yl-3-(2-pyridin-3-ylethynyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide is sourced from PubChem (CID 46953813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).