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

C17H19N3O3S — CID 124942882

IUPAC5-[(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
SMILESCS(=O)(=O)c1cn[nH]c1[C@H]1CCN(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)/t13-/m0/s1
InChIKeyAYKKAEGYKGLPLQ-ZDUSSCGKSA-N
MW345.42 g/mol
LogP2.55
Rot. Bonds4

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

5-[(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole (PubChem CID 124942882) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 5-[(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole.

Molecular Properties

Compound Name5-[(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
PubChem CID124942882
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name5-[(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
SMILESCS(=O)(=O)c1cn[nH]c1[C@H]1CCN(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)/t13-/m0/s1
InChIKeyAYKKAEGYKGLPLQ-ZDUSSCGKSA-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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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole?
The IUPAC name of 5-[(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole (CID 124942882) is 5-[(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole.
What is the SMILES notation for 5-[(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole?
The canonical SMILES for 5-[(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole is CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(Cc2cc3ccccc3o2)C1.
What is the InChIKey of 5-[(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole?
The InChIKey is AYKKAEGYKGLPLQ-ZDUSSCGKSA-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)/t13-/m0/s1.
What are the key properties of 5-[(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole?
5-[(3S)-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-[(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole is sourced from PubChem (CID 124942882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).