2-methoxy-1-[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone

C17H21N3O2 — CID 110226195

IUPAC2-methoxy-1-[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(c2cc(-c3ccc(C)cc3)n[nH]2)C1
InChIInChI=1S/C17H21N3O2/c1-12-3-5-13(6-4-12)15-9-16(19-18-15)14-7-8-20(10-14)17(21)11-22-2/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyJOVABPUCUCVDPD-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.35
Rot. Bonds4

About 2-methoxy-1-[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone

2-methoxy-1-[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 110226195) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-methoxy-1-[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
PubChem CID110226195
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-methoxy-1-[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(c2cc(-c3ccc(C)cc3)n[nH]2)C1
InChIInChI=1S/C17H21N3O2/c1-12-3-5-13(6-4-12)15-9-16(19-18-15)14-7-8-20(10-14)17(21)11-22-2/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyJOVABPUCUCVDPD-UHFFFAOYSA-N
XLogP2.35
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone (CID 110226195) is 2-methoxy-1-[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone is COCC(=O)N1CCC(c2cc(-c3ccc(C)cc3)n[nH]2)C1.
What is the InChIKey of 2-methoxy-1-[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is JOVABPUCUCVDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-3-5-13(6-4-12)15-9-16(19-18-15)14-7-8-20(10-14)17(21)11-22-2/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,18,19).
What are the key properties of 2-methoxy-1-[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
2-methoxy-1-[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 299.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110226195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).