[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone

C21H23N3O4S — CID 90590539

IUPAC[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
SMILESCn1nc(-c2ccccc2)cc1C(=O)N1CCC(S(=O)(=O)Cc2ccco2)CC1
InChIInChI=1S/C21H23N3O4S/c1-23-20(14-19(22-23)16-6-3-2-4-7-16)21(25)24-11-9-18(10-12-24)29(26,27)15-17-8-5-13-28-17/h2-8,13-14,18H,9-12,15H2,1H3
InChIKeyNTRDMJYPJSNIFD-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.90
Rot. Bonds5

About [4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone

[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone (PubChem CID 90590539) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is [4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
PubChem CID90590539
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
SMILESCn1nc(-c2ccccc2)cc1C(=O)N1CCC(S(=O)(=O)Cc2ccco2)CC1
InChIInChI=1S/C21H23N3O4S/c1-23-20(14-19(22-23)16-6-3-2-4-7-16)21(25)24-11-9-18(10-12-24)29(26,27)15-17-8-5-13-28-17/h2-8,13-14,18H,9-12,15H2,1H3
InChIKeyNTRDMJYPJSNIFD-UHFFFAOYSA-N
XLogP2.90
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The IUPAC name of [4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone (CID 90590539) is [4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone.
What is the SMILES notation for [4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The canonical SMILES for [4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone is Cn1nc(-c2ccccc2)cc1C(=O)N1CCC(S(=O)(=O)Cc2ccco2)CC1.
What is the InChIKey of [4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The InChIKey is NTRDMJYPJSNIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-23-20(14-19(22-23)16-6-3-2-4-7-16)21(25)24-11-9-18(10-12-24)29(26,27)15-17-8-5-13-28-17/h2-8,13-14,18H,9-12,15H2,1H3.
What are the key properties of [4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone has a molecular weight of 413.50 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone is sourced from PubChem (CID 90590539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).