[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone

C18H23N3O3 — CID 135108218

IUPAC[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@@H](Cc3cc(C)[nH]n3)[C@H](O)C2)cc1C
InChIInChI=1S/C18H23N3O3/c1-11-6-13(4-5-17(11)24-3)18(23)21-9-14(16(22)10-21)8-15-7-12(2)19-20-15/h4-7,14,16,22H,8-10H2,1-3H3,(H,19,20)/t14-,16-/m1/s1
InChIKeyKTVOMDJJSZQAPB-GDBMZVCRSA-N
MW329.40 g/mol
LogP1.71
Rot. Bonds4

About [(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone

[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone (PubChem CID 135108218) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone
PubChem CID135108218
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@@H](Cc3cc(C)[nH]n3)[C@H](O)C2)cc1C
InChIInChI=1S/C18H23N3O3/c1-11-6-13(4-5-17(11)24-3)18(23)21-9-14(16(22)10-21)8-15-7-12(2)19-20-15/h4-7,14,16,22H,8-10H2,1-3H3,(H,19,20)/t14-,16-/m1/s1
InChIKeyKTVOMDJJSZQAPB-GDBMZVCRSA-N
XLogP1.71
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
CID 135115981
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[3-(2-methoxyphenyl)phenyl]methanone
CID 155499944
(5,6-dimethyl-3-pyridinyl)-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 135096835
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
CID 155503480
[4-(2-aminoethyl)phenyl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 135112421
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-propoxyphenyl)methanone
CID 135103871
1-[3-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]phenyl]imidazolidin-2-one
CID 135118542
[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone
CID 135120841
[3-(3-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone;formic acid
CID 155971925
2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]-6-methylpyran-4-one
CID 135101999
[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(5-hydroxy-2-pyridinyl)methanone
CID 135103031
[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 135113014

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone (CID 135108218) is [(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone is COc1ccc(C(=O)N2C[C@@H](Cc3cc(C)[nH]n3)[C@H](O)C2)cc1C.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone?
The InChIKey is KTVOMDJJSZQAPB-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11-6-13(4-5-17(11)24-3)18(23)21-9-14(16(22)10-21)8-15-7-12(2)19-20-15/h4-7,14,16,22H,8-10H2,1-3H3,(H,19,20)/t14-,16-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone?
[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone has a molecular weight of 329.40 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone is sourced from PubChem (CID 135108218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).