[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone

C18H19N5O3 — CID 155492989

IUPAC[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESCc1cc(C[C@@H]2CN(C(=O)c3ccc(-c4ncn[nH]4)cc3)C[C@@H]2O)on1
InChIInChI=1S/C18H19N5O3/c1-11-6-15(26-22-11)7-14-8-23(9-16(14)24)18(25)13-4-2-12(3-5-13)17-19-10-20-21-17/h2-6,10,14,16,24H,7-9H2,1H3,(H,19,20,21)/t14-,16+/m1/s1
InChIKeyANTWAXZBQMYZSX-ZBFHGGJFSA-N
MW353.38 g/mol
LogP1.44
Rot. Bonds4

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

[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone (PubChem CID 155492989) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
PubChem CID155492989
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESCc1cc(C[C@@H]2CN(C(=O)c3ccc(-c4ncn[nH]4)cc3)C[C@@H]2O)on1
InChIInChI=1S/C18H19N5O3/c1-11-6-15(26-22-11)7-14-8-23(9-16(14)24)18(25)13-4-2-12(3-5-13)17-19-10-20-21-17/h2-6,10,14,16,24H,7-9H2,1H3,(H,19,20,21)/t14-,16+/m1/s1
InChIKeyANTWAXZBQMYZSX-ZBFHGGJFSA-N
XLogP1.44
TPSA108.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone with MolForge

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Related Compounds

5-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 135093330
[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 135091669
1-[4-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]phenyl]imidazolidine-2,4-dione
CID 135117926
3,4-dihydro-2H-chromen-6-yl-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 135092454
[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 135096801
[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone
CID 155503912
(5-fluoro-3-pyridinyl)-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 135120323
(4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 135113701
(5-chloro-2-methylphenyl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134698089
1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone
CID 135114259
2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
CID 135111947
(2,4-difluorophenyl)-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134699567

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone (CID 155492989) is [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone is Cc1cc(C[C@@H]2CN(C(=O)c3ccc(-c4ncn[nH]4)cc3)C[C@@H]2O)on1.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The InChIKey is ANTWAXZBQMYZSX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-11-6-15(26-22-11)7-14-8-23(9-16(14)24)18(25)13-4-2-12(3-5-13)17-19-10-20-21-17/h2-6,10,14,16,24H,7-9H2,1H3,(H,19,20,21)/t14-,16+/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone has a molecular weight of 353.38 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone is sourced from PubChem (CID 155492989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).