1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone

C17H18N6O2 — CID 128981368

IUPAC1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
SMILESO=C(Cc1ccc(-n2cccn2)cc1)N1CCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C17H18N6O2/c24-16(22-9-6-17(25,12-22)15-11-18-21-20-15)10-13-2-4-14(5-3-13)23-8-1-7-19-23/h1-5,7-8,11,25H,6,9-10,12H2,(H,18,20,21)
InChIKeyCXRKQCHISVHWJS-UHFFFAOYSA-N
MW338.37 g/mol
LogP0.65
Rot. Bonds4

About 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone

1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone (PubChem CID 128981368) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
PubChem CID128981368
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
SMILESO=C(Cc1ccc(-n2cccn2)cc1)N1CCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C17H18N6O2/c24-16(22-9-6-17(25,12-22)15-11-18-21-20-15)10-13-2-4-14(5-3-13)23-8-1-7-19-23/h1-5,7-8,11,25H,6,9-10,12H2,(H,18,20,21)
InChIKeyCXRKQCHISVHWJS-UHFFFAOYSA-N
XLogP0.65
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone 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 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone?
The IUPAC name of 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone (CID 128981368) is 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone.
What is the SMILES notation for 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone?
The canonical SMILES for 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone is O=C(Cc1ccc(-n2cccn2)cc1)N1CCC(O)(c2cn[nH]n2)C1.
What is the InChIKey of 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone?
The InChIKey is CXRKQCHISVHWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c24-16(22-9-6-17(25,12-22)15-11-18-21-20-15)10-13-2-4-14(5-3-13)23-8-1-7-19-23/h1-5,7-8,11,25H,6,9-10,12H2,(H,18,20,21).
What are the key properties of 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone?
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone has a molecular weight of 338.37 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone is sourced from PubChem (CID 128981368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).