(2,6-dimethylmorpholin-4-yl)-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone

C24H26N4O4 — CID 3579400

IUPAC(2,6-dimethylmorpholin-4-yl)-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone
SMILESCc1ccc(-n2nc(-c3ccc([N+](=O)[O-])cc3)cc2C(=O)N2CC(C)OC(C)C2)c(C)c1
InChIInChI=1S/C24H26N4O4/c1-15-5-10-22(16(2)11-15)27-23(24(29)26-13-17(3)32-18(4)14-26)12-21(25-27)19-6-8-20(9-7-19)28(30)31/h5-12,17-18H,13-14H2,1-4H3
InChIKeyAKSZEUNLOGWYMG-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.31
Rot. Bonds4

About (2,6-dimethylmorpholin-4-yl)-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone

(2,6-dimethylmorpholin-4-yl)-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone (PubChem CID 3579400) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is (2,6-dimethylmorpholin-4-yl)-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylmorpholin-4-yl)-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone
PubChem CID3579400
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name(2,6-dimethylmorpholin-4-yl)-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone
SMILESCc1ccc(-n2nc(-c3ccc([N+](=O)[O-])cc3)cc2C(=O)N2CC(C)OC(C)C2)c(C)c1
InChIInChI=1S/C24H26N4O4/c1-15-5-10-22(16(2)11-15)27-23(24(29)26-13-17(3)32-18(4)14-26)12-21(25-27)19-6-8-20(9-7-19)28(30)31/h5-12,17-18H,13-14H2,1-4H3
InChIKeyAKSZEUNLOGWYMG-UHFFFAOYSA-N
XLogP4.31
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylmorpholin-4-yl)-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone?
The IUPAC name of (2,6-dimethylmorpholin-4-yl)-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone (CID 3579400) is (2,6-dimethylmorpholin-4-yl)-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone.
What is the SMILES notation for (2,6-dimethylmorpholin-4-yl)-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone?
The canonical SMILES for (2,6-dimethylmorpholin-4-yl)-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone is Cc1ccc(-n2nc(-c3ccc([N+](=O)[O-])cc3)cc2C(=O)N2CC(C)OC(C)C2)c(C)c1.
What is the InChIKey of (2,6-dimethylmorpholin-4-yl)-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone?
The InChIKey is AKSZEUNLOGWYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-15-5-10-22(16(2)11-15)27-23(24(29)26-13-17(3)32-18(4)14-26)12-21(25-27)19-6-8-20(9-7-19)28(30)31/h5-12,17-18H,13-14H2,1-4H3.
What are the key properties of (2,6-dimethylmorpholin-4-yl)-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone?
(2,6-dimethylmorpholin-4-yl)-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone has a molecular weight of 434.50 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylmorpholin-4-yl)-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 3579400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).