[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylphenyl)cyclobutyl]methanone

C18H22N4O2 — CID 167986110

IUPAC[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylphenyl)cyclobutyl]methanone
SMILESCc1ccccc1C1(C(=O)N2CCC(O)(c3cn[nH]n3)C2)CCC1
InChIInChI=1S/C18H22N4O2/c1-13-5-2-3-6-14(13)17(7-4-8-17)16(23)22-10-9-18(24,12-22)15-11-19-21-20-15/h2-3,5-6,11,24H,4,7-10,12H2,1H3,(H,19,20,21)
InChIKeyQTLNCSROZUTJIX-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.65
Rot. Bonds3

About [3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylphenyl)cyclobutyl]methanone

[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylphenyl)cyclobutyl]methanone (PubChem CID 167986110) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylphenyl)cyclobutyl]methanone.

Molecular Properties

Compound Name[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylphenyl)cyclobutyl]methanone
PubChem CID167986110
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylphenyl)cyclobutyl]methanone
SMILESCc1ccccc1C1(C(=O)N2CCC(O)(c3cn[nH]n3)C2)CCC1
InChIInChI=1S/C18H22N4O2/c1-13-5-2-3-6-14(13)17(7-4-8-17)16(23)22-10-9-18(24,12-22)15-11-19-21-20-15/h2-3,5-6,11,24H,4,7-10,12H2,1H3,(H,19,20,21)
InChIKeyQTLNCSROZUTJIX-UHFFFAOYSA-N
XLogP1.65
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-fluorophenyl)cyclopentyl]-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 129486685
[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 56890894
[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(4-methyl-1-phenylpyrazol-3-yl)methanone
CID 154795009
(2,4-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 129482684
[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 129484688
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
CID 128981311
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one
CID 154799653
1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(2-methylindol-1-yl)ethanone
CID 167904925
(E)-3-(4-fluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]but-2-en-1-one
CID 167837787
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 128981368
(5,6-dimethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 167793651
2-(4,4-dimethylcyclohexylidene)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
CID 154757378

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylphenyl)cyclobutyl]methanone?
The IUPAC name of [3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylphenyl)cyclobutyl]methanone (CID 167986110) is [3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylphenyl)cyclobutyl]methanone.
What is the SMILES notation for [3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylphenyl)cyclobutyl]methanone?
The canonical SMILES for [3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylphenyl)cyclobutyl]methanone is Cc1ccccc1C1(C(=O)N2CCC(O)(c3cn[nH]n3)C2)CCC1.
What is the InChIKey of [3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylphenyl)cyclobutyl]methanone?
The InChIKey is QTLNCSROZUTJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-5-2-3-6-14(13)17(7-4-8-17)16(23)22-10-9-18(24,12-22)15-11-19-21-20-15/h2-3,5-6,11,24H,4,7-10,12H2,1H3,(H,19,20,21).
What are the key properties of [3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylphenyl)cyclobutyl]methanone?
[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylphenyl)cyclobutyl]methanone has a molecular weight of 326.40 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylphenyl)cyclobutyl]methanone is sourced from PubChem (CID 167986110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).