5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole

C17H19N3O3S — CID 127244886

IUPAC5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
SMILESCS(=O)(=O)c1cn[nH]c1C1CCN(Cc2cc3ccccc3o2)C1
InChIInChI=1S/C17H19N3O3S/c1-24(21,22)16-9-18-19-17(16)13-6-7-20(10-13)11-14-8-12-4-2-3-5-15(12)23-14/h2-5,8-9,13H,6-7,10-11H2,1H3,(H,18,19)
InChIKeyAYKKAEGYKGLPLQ-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.55
Rot. Bonds4

About 5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole

5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole (PubChem CID 127244886) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole.

Molecular Properties

Compound Name5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
PubChem CID127244886
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
SMILESCS(=O)(=O)c1cn[nH]c1C1CCN(Cc2cc3ccccc3o2)C1
InChIInChI=1S/C17H19N3O3S/c1-24(21,22)16-9-18-19-17(16)13-6-7-20(10-13)11-14-8-12-4-2-3-5-15(12)23-14/h2-5,8-9,13H,6-7,10-11H2,1H3,(H,18,19)
InChIKeyAYKKAEGYKGLPLQ-UHFFFAOYSA-N
XLogP2.55
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 124942882
5-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 127244850
5-[(3S)-1-ethylpyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 124641326
5-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 125014855
(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine
CID 139674632
1,4-dimethyl-5-[[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyrazole
CID 124981858
(3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine
CID 124990081
5-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 125025175
5-(1-ethylsulfonylpyrrolidin-3-yl)-4-methylsulfonyl-1H-pyrazole
CID 110106115
4-methylsulfonyl-5-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole
CID 124991874
4-methylsulfonyl-5-[(3S)-1-pentan-3-ylpyrrolidin-3-yl]-1H-pyrazole
CID 125006037
(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-1-[(2-phenoxyphenyl)methyl]piperidine
CID 124943146

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole?
The IUPAC name of 5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole (CID 127244886) is 5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole.
What is the SMILES notation for 5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole?
The canonical SMILES for 5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole is CS(=O)(=O)c1cn[nH]c1C1CCN(Cc2cc3ccccc3o2)C1.
What is the InChIKey of 5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole?
The InChIKey is AYKKAEGYKGLPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-24(21,22)16-9-18-19-17(16)13-6-7-20(10-13)11-14-8-12-4-2-3-5-15(12)23-14/h2-5,8-9,13H,6-7,10-11H2,1H3,(H,18,19).
What are the key properties of 5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole?
5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole has a molecular weight of 345.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole is sourced from PubChem (CID 127244886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).