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

C17H18N6O2 — CID 128981311

IUPAC1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
SMILESO=C(Cc1cnn(-c2ccccc2)c1)N1CCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C17H18N6O2/c24-16(22-7-6-17(25,12-22)15-10-18-21-20-15)8-13-9-19-23(11-13)14-4-2-1-3-5-14/h1-5,9-11,25H,6-8,12H2,(H,18,20,21)
InChIKeyXKVGNENJQZBDFE-UHFFFAOYSA-N
MW338.37 g/mol
LogP0.65
Rot. Bonds4

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

1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone (PubChem CID 128981311) 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-(1-phenylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
PubChem CID128981311
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
SMILESO=C(Cc1cnn(-c2ccccc2)c1)N1CCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C17H18N6O2/c24-16(22-7-6-17(25,12-22)15-10-18-21-20-15)8-13-9-19-23(11-13)14-4-2-1-3-5-14/h1-5,9-11,25H,6-8,12H2,(H,18,20,21)
InChIKeyXKVGNENJQZBDFE-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

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Related Compounds

1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 128981368
[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(4-methyl-1-phenylpyrazol-3-yl)methanone
CID 154795009
[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 129484688
2-(1-phenylpyrazol-4-yl)-1-piperazin-1-ylethanone
CID 119400257
1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-naphthalen-2-ylethanone
CID 167977497
2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
CID 129483951
1-(4-benzylpiperazin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 16620987
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 167897458
[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylphenyl)cyclobutyl]methanone
CID 167986110
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone;hydrochloride
CID 120815129
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 119635103
2-(1-phenylpyrazol-4-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 18152355

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone (CID 128981311) is 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone is O=C(Cc1cnn(-c2ccccc2)c1)N1CCC(O)(c2cn[nH]n2)C1.
What is the InChIKey of 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone?
The InChIKey is XKVGNENJQZBDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c24-16(22-7-6-17(25,12-22)15-10-18-21-20-15)8-13-9-19-23(11-13)14-4-2-1-3-5-14/h1-5,9-11,25H,6-8,12H2,(H,18,20,21).
What are the key properties of 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone?
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)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-(1-phenylpyrazol-4-yl)ethanone is sourced from PubChem (CID 128981311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).