[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone

C19H23N3O3 — CID 135096905

IUPAC[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccccc1C(=O)N1C[C@@H](Cc2cc(C)[nH]n2)[C@@H](O)C1
InChIInChI=1S/C19H23N3O3/c1-3-8-25-18-7-5-4-6-16(18)19(24)22-11-14(17(23)12-22)10-15-9-13(2)20-21-15/h3-7,9,14,17,23H,1,8,10-12H2,2H3,(H,20,21)/t14-,17+/m1/s1
InChIKeyQSQGSYIIOPTCMN-PBHICJAKSA-N
MW341.41 g/mol
LogP1.96
Rot. Bonds6

About [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone

[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone (PubChem CID 135096905) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone
PubChem CID135096905
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccccc1C(=O)N1C[C@@H](Cc2cc(C)[nH]n2)[C@@H](O)C1
InChIInChI=1S/C19H23N3O3/c1-3-8-25-18-7-5-4-6-16(18)19(24)22-11-14(17(23)12-22)10-15-9-13(2)20-21-15/h3-7,9,14,17,23H,1,8,10-12H2,2H3,(H,20,21)/t14-,17+/m1/s1
InChIKeyQSQGSYIIOPTCMN-PBHICJAKSA-N
XLogP1.96
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone (CID 135096905) is [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone is C=CCOc1ccccc1C(=O)N1C[C@@H](Cc2cc(C)[nH]n2)[C@@H](O)C1.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone?
The InChIKey is QSQGSYIIOPTCMN-PBHICJAKSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-3-8-25-18-7-5-4-6-16(18)19(24)22-11-14(17(23)12-22)10-15-9-13(2)20-21-15/h3-7,9,14,17,23H,1,8,10-12H2,2H3,(H,20,21)/t14-,17+/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone?
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone has a molecular weight of 341.41 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 135096905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).