4-[2-(4-hydroxybutoxy)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C25H33N3O6 — CID 3672891

IUPAC4-[2-(4-hydroxybutoxy)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C2C=C(C(=O)N3CCOCC3)OC(OCCCCO)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H33N3O6/c1-18-23(25(31)28(26(18)2)20-8-4-3-5-9-20)19-16-21(24(30)27-10-14-32-15-11-27)34-22(17-19)33-13-7-6-12-29/h3-5,8-9,16,19,22,29H,6-7,10-15,17H2,1-2H3
InChIKeyNZOBTVGGHGCXHD-UHFFFAOYSA-N
MW471.55 g/mol
LogP1.85
Rot. Bonds8

About 4-[2-(4-hydroxybutoxy)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[2-(4-hydroxybutoxy)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 3672891) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is 4-[2-(4-hydroxybutoxy)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[2-(4-hydroxybutoxy)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID3672891
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name4-[2-(4-hydroxybutoxy)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C2C=C(C(=O)N3CCOCC3)OC(OCCCCO)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H33N3O6/c1-18-23(25(31)28(26(18)2)20-8-4-3-5-9-20)19-16-21(24(30)27-10-14-32-15-11-27)34-22(17-19)33-13-7-6-12-29/h3-5,8-9,16,19,22,29H,6-7,10-15,17H2,1-2H3
InChIKeyNZOBTVGGHGCXHD-UHFFFAOYSA-N
XLogP1.85
TPSA95.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-[2-(4-hydroxybutoxy)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[2-(4-hydroxybutoxy)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 3672891) is 4-[2-(4-hydroxybutoxy)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[2-(4-hydroxybutoxy)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[2-(4-hydroxybutoxy)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(C2C=C(C(=O)N3CCOCC3)OC(OCCCCO)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[2-(4-hydroxybutoxy)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is NZOBTVGGHGCXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-18-23(25(31)28(26(18)2)20-8-4-3-5-9-20)19-16-21(24(30)27-10-14-32-15-11-27)34-22(17-19)33-13-7-6-12-29/h3-5,8-9,16,19,22,29H,6-7,10-15,17H2,1-2H3.
What are the key properties of 4-[2-(4-hydroxybutoxy)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[2-(4-hydroxybutoxy)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 471.55 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxybutoxy)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 3672891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).