2-[4-[3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-piperidin-1-ylethanone

C25H25N3O4S — CID 18560686

IUPAC2-[4-[3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-piperidin-1-ylethanone
SMILESO=C(COc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccco3)C2)cc1)N1CCCCC1
InChIInChI=1S/C25H25N3O4S/c29-24(27-12-2-1-3-13-27)17-32-19-10-8-18(9-11-19)20-16-21(22-6-4-14-31-22)28(26-20)25(30)23-7-5-15-33-23/h4-11,14-15,21H,1-3,12-13,16-17H2
InChIKeyCLUCODLAFKCXJY-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.72
Rot. Bonds6

About 2-[4-[3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-piperidin-1-ylethanone

2-[4-[3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-piperidin-1-ylethanone (PubChem CID 18560686) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[4-[3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-piperidin-1-ylethanone
PubChem CID18560686
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name2-[4-[3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-piperidin-1-ylethanone
SMILESO=C(COc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccco3)C2)cc1)N1CCCCC1
InChIInChI=1S/C25H25N3O4S/c29-24(27-12-2-1-3-13-27)17-32-19-10-8-18(9-11-19)20-16-21(22-6-4-14-31-22)28(26-20)25(30)23-7-5-15-33-23/h4-11,14-15,21H,1-3,12-13,16-17H2
InChIKeyCLUCODLAFKCXJY-UHFFFAOYSA-N
XLogP4.72
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-piperidin-1-ylethanone (CID 18560686) is 2-[4-[3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-piperidin-1-ylethanone is O=C(COc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccco3)C2)cc1)N1CCCCC1.
What is the InChIKey of 2-[4-[3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-piperidin-1-ylethanone?
The InChIKey is CLUCODLAFKCXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c29-24(27-12-2-1-3-13-27)17-32-19-10-8-18(9-11-19)20-16-21(22-6-4-14-31-22)28(26-20)25(30)23-7-5-15-33-23/h4-11,14-15,21H,1-3,12-13,16-17H2.
What are the key properties of 2-[4-[3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-piperidin-1-ylethanone?
2-[4-[3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-piperidin-1-ylethanone has a molecular weight of 463.56 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 18560686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).