2-(1-pyrimidin-5-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethynesulfonamide

C11H8F3N5O2S — CID 73051778

IUPAC2-(1-pyrimidin-5-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethynesulfonamide
SMILESO=S(=O)(C#Cc1cnn(-c2cncnc2)c1)NCC(F)(F)F
InChIInChI=1S/C11H8F3N5O2S/c12-11(13,14)7-18-22(20,21)2-1-9-3-17-19(6-9)10-4-15-8-16-5-10/h3-6,8,18H,7H2
InChIKeyLMSWCMGSABVOHY-UHFFFAOYSA-N
MW331.28 g/mol
LogP0.45
Rot. Bonds3

About 2-(1-pyrimidin-5-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethynesulfonamide

2-(1-pyrimidin-5-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethynesulfonamide (PubChem CID 73051778) has the molecular formula C11H8F3N5O2S and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-(1-pyrimidin-5-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethynesulfonamide.

Molecular Properties

Compound Name2-(1-pyrimidin-5-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethynesulfonamide
PubChem CID73051778
Molecular FormulaC11H8F3N5O2S
Molecular Weight331.28 g/mol
Exact Mass331.04
IUPAC Name2-(1-pyrimidin-5-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethynesulfonamide
SMILESO=S(=O)(C#Cc1cnn(-c2cncnc2)c1)NCC(F)(F)F
InChIInChI=1S/C11H8F3N5O2S/c12-11(13,14)7-18-22(20,21)2-1-9-3-17-19(6-9)10-4-15-8-16-5-10/h3-6,8,18H,7H2
InChIKeyLMSWCMGSABVOHY-UHFFFAOYSA-N
XLogP0.45
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(1-pyrimidin-5-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethynesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-pyrimidin-5-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethynesulfonamide?
The IUPAC name of 2-(1-pyrimidin-5-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethynesulfonamide (CID 73051778) is 2-(1-pyrimidin-5-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethynesulfonamide.
What is the SMILES notation for 2-(1-pyrimidin-5-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethynesulfonamide?
The canonical SMILES for 2-(1-pyrimidin-5-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethynesulfonamide is O=S(=O)(C#Cc1cnn(-c2cncnc2)c1)NCC(F)(F)F.
What is the InChIKey of 2-(1-pyrimidin-5-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethynesulfonamide?
The InChIKey is LMSWCMGSABVOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5O2S/c12-11(13,14)7-18-22(20,21)2-1-9-3-17-19(6-9)10-4-15-8-16-5-10/h3-6,8,18H,7H2.
What are the key properties of 2-(1-pyrimidin-5-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethynesulfonamide?
2-(1-pyrimidin-5-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethynesulfonamide has a molecular weight of 331.28 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyrimidin-5-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethynesulfonamide is sourced from PubChem (CID 73051778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).