(3S)-3-hydroxy-4-methyl-1-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pentan-1-one

C18H24N4O2 — CID 99776576

IUPAC(3S)-3-hydroxy-4-methyl-1-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pentan-1-one
SMILESCC(C)[C@@H](O)CC(=O)N1CCC[C@@H]1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C18H24N4O2/c1-12(2)15(23)11-16(24)22-10-6-9-14(22)18-19-17(20-21-18)13-7-4-3-5-8-13/h3-5,7-8,12,14-15,23H,6,9-11H2,1-2H3,(H,19,20,21)/t14-,15+/m1/s1
InChIKeyCEMJLGJKJHRHEI-CABCVRRESA-N
MW328.42 g/mol
LogP2.54
Rot. Bonds5

About (3S)-3-hydroxy-4-methyl-1-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pentan-1-one

(3S)-3-hydroxy-4-methyl-1-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pentan-1-one (PubChem CID 99776576) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (3S)-3-hydroxy-4-methyl-1-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-4-methyl-1-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pentan-1-one
PubChem CID99776576
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(3S)-3-hydroxy-4-methyl-1-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pentan-1-one
SMILESCC(C)[C@@H](O)CC(=O)N1CCC[C@@H]1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C18H24N4O2/c1-12(2)15(23)11-16(24)22-10-6-9-14(22)18-19-17(20-21-18)13-7-4-3-5-8-13/h3-5,7-8,12,14-15,23H,6,9-11H2,1-2H3,(H,19,20,21)/t14-,15+/m1/s1
InChIKeyCEMJLGJKJHRHEI-CABCVRRESA-N
XLogP2.54
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 120873617
5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 127712850
[(2S)-4-methylmorpholin-2-yl]-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 99776573
(2R)-N-(4-methoxyphenyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
CID 97252833
(1,5-dimethylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 87052050
(1-phenylcyclopropyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 87052044
[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 97252746
2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 136518832
[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-6-yl)methanone
CID 127688943
1-[(2R)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68689661
(2-methoxy-3-pyridinyl)-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 97063239
2-phenoxy-1-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-4-methyl-1-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pentan-1-one?
The IUPAC name of (3S)-3-hydroxy-4-methyl-1-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pentan-1-one (CID 99776576) is (3S)-3-hydroxy-4-methyl-1-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pentan-1-one.
What is the SMILES notation for (3S)-3-hydroxy-4-methyl-1-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pentan-1-one?
The canonical SMILES for (3S)-3-hydroxy-4-methyl-1-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pentan-1-one is CC(C)[C@@H](O)CC(=O)N1CCC[C@@H]1c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of (3S)-3-hydroxy-4-methyl-1-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pentan-1-one?
The InChIKey is CEMJLGJKJHRHEI-CABCVRRESA-N. The full InChI is InChI=1S/C18H24N4O2/c1-12(2)15(23)11-16(24)22-10-6-9-14(22)18-19-17(20-21-18)13-7-4-3-5-8-13/h3-5,7-8,12,14-15,23H,6,9-11H2,1-2H3,(H,19,20,21)/t14-,15+/m1/s1.
What are the key properties of (3S)-3-hydroxy-4-methyl-1-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pentan-1-one?
(3S)-3-hydroxy-4-methyl-1-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pentan-1-one has a molecular weight of 328.42 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-4-methyl-1-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 99776576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).