3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-N-[3-(furan-2-yl)propyl]propanamide

C21H32N4O4S — CID 50794678

IUPAC3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-N-[3-(furan-2-yl)propyl]propanamide
SMILESCc1nn(CCC(=O)NCCCc2ccco2)c(C)c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C21H32N4O4S/c1-16-8-12-24(13-9-16)30(27,28)21-17(2)23-25(18(21)3)14-10-20(26)22-11-4-6-19-7-5-15-29-19/h5,7,15-16H,4,6,8-14H2,1-3H3,(H,22,26)
InChIKeyMAJIRTISPHKAHJ-UHFFFAOYSA-N
MW436.58 g/mol
LogP2.65
Rot. Bonds9

About 3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-N-[3-(furan-2-yl)propyl]propanamide

3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-N-[3-(furan-2-yl)propyl]propanamide (PubChem CID 50794678) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-N-[3-(furan-2-yl)propyl]propanamide.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-N-[3-(furan-2-yl)propyl]propanamide
PubChem CID50794678
Molecular FormulaC21H32N4O4S
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC Name3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-N-[3-(furan-2-yl)propyl]propanamide
SMILESCc1nn(CCC(=O)NCCCc2ccco2)c(C)c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C21H32N4O4S/c1-16-8-12-24(13-9-16)30(27,28)21-17(2)23-25(18(21)3)14-10-20(26)22-11-4-6-19-7-5-15-29-19/h5,7,15-16H,4,6,8-14H2,1-3H3,(H,22,26)
InChIKeyMAJIRTISPHKAHJ-UHFFFAOYSA-N
XLogP2.65
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-N-[3-(furan-2-yl)propyl]propanamide?
The IUPAC name of 3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-N-[3-(furan-2-yl)propyl]propanamide (CID 50794678) is 3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-N-[3-(furan-2-yl)propyl]propanamide.
What is the SMILES notation for 3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-N-[3-(furan-2-yl)propyl]propanamide?
The canonical SMILES for 3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-N-[3-(furan-2-yl)propyl]propanamide is Cc1nn(CCC(=O)NCCCc2ccco2)c(C)c1S(=O)(=O)N1CCC(C)CC1.
What is the InChIKey of 3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-N-[3-(furan-2-yl)propyl]propanamide?
The InChIKey is MAJIRTISPHKAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-16-8-12-24(13-9-16)30(27,28)21-17(2)23-25(18(21)3)14-10-20(26)22-11-4-6-19-7-5-15-29-19/h5,7,15-16H,4,6,8-14H2,1-3H3,(H,22,26).
What are the key properties of 3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-N-[3-(furan-2-yl)propyl]propanamide?
3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-N-[3-(furan-2-yl)propyl]propanamide has a molecular weight of 436.58 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-N-[3-(furan-2-yl)propyl]propanamide is sourced from PubChem (CID 50794678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).