4-[5-(1-benzofuran-2-yl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine

C24H25N3O4S — CID 70690016

IUPAC4-[5-(1-benzofuran-2-yl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine
SMILESCOc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1cc2ccccc2o1
InChIInChI=1S/C24H25N3O4S/c1-30-23-10-6-4-8-20(23)27-21(24-15-18-7-3-5-9-22(18)31-24)16-19(25-27)17-11-13-26(14-12-17)32(2,28)29/h3-10,15-17H,11-14H2,1-2H3
InChIKeyQRBBSMXWHCKJKB-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.43
Rot. Bonds5

About 4-[5-(1-benzofuran-2-yl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine

4-[5-(1-benzofuran-2-yl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine (PubChem CID 70690016) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-[5-(1-benzofuran-2-yl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name4-[5-(1-benzofuran-2-yl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine
PubChem CID70690016
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name4-[5-(1-benzofuran-2-yl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine
SMILESCOc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1cc2ccccc2o1
InChIInChI=1S/C24H25N3O4S/c1-30-23-10-6-4-8-20(23)27-21(24-15-18-7-3-5-9-22(18)31-24)16-19(25-27)17-11-13-26(14-12-17)32(2,28)29/h3-10,15-17H,11-14H2,1-2H3
InChIKeyQRBBSMXWHCKJKB-UHFFFAOYSA-N
XLogP4.43
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-benzofuran-2-yl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine?
The IUPAC name of 4-[5-(1-benzofuran-2-yl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine (CID 70690016) is 4-[5-(1-benzofuran-2-yl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 4-[5-(1-benzofuran-2-yl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine?
The canonical SMILES for 4-[5-(1-benzofuran-2-yl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine is COc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1cc2ccccc2o1.
What is the InChIKey of 4-[5-(1-benzofuran-2-yl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine?
The InChIKey is QRBBSMXWHCKJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-30-23-10-6-4-8-20(23)27-21(24-15-18-7-3-5-9-22(18)31-24)16-19(25-27)17-11-13-26(14-12-17)32(2,28)29/h3-10,15-17H,11-14H2,1-2H3.
What are the key properties of 4-[5-(1-benzofuran-2-yl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine?
4-[5-(1-benzofuran-2-yl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine has a molecular weight of 451.55 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-benzofuran-2-yl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 70690016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).