1-[2-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

C23H31N5O3 — CID 142572721

IUPAC1-[2-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESCc1cc(C(C(=O)N2CC(O)CC2C2=NC(C)(C)N(c3ccccc3)N2)C(C)C)on1
InChIInChI=1S/C23H31N5O3/c1-14(2)20(19-11-15(3)26-31-19)22(30)27-13-17(29)12-18(27)21-24-23(4,5)28(25-21)16-9-7-6-8-10-16/h6-11,14,17-18,20,29H,12-13H2,1-5H3,(H,24,25)
InChIKeyYYPSIGSWLYJIDY-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.84
Rot. Bonds5

About 1-[2-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

1-[2-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 142572721) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[2-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-[2-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
PubChem CID142572721
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name1-[2-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESCc1cc(C(C(=O)N2CC(O)CC2C2=NC(C)(C)N(c3ccccc3)N2)C(C)C)on1
InChIInChI=1S/C23H31N5O3/c1-14(2)20(19-11-15(3)26-31-19)22(30)27-13-17(29)12-18(27)21-24-23(4,5)28(25-21)16-9-7-6-8-10-16/h6-11,14,17-18,20,29H,12-13H2,1-5H3,(H,24,25)
InChIKeyYYPSIGSWLYJIDY-UHFFFAOYSA-N
XLogP2.84
TPSA94.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The IUPAC name of 1-[2-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (CID 142572721) is 1-[2-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.
What is the SMILES notation for 1-[2-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The canonical SMILES for 1-[2-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is Cc1cc(C(C(=O)N2CC(O)CC2C2=NC(C)(C)N(c3ccccc3)N2)C(C)C)on1.
What is the InChIKey of 1-[2-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The InChIKey is YYPSIGSWLYJIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-14(2)20(19-11-15(3)26-31-19)22(30)27-13-17(29)12-18(27)21-24-23(4,5)28(25-21)16-9-7-6-8-10-16/h6-11,14,17-18,20,29H,12-13H2,1-5H3,(H,24,25).
What are the key properties of 1-[2-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
1-[2-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 425.53 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 142572721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).