[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-morpholin-4-ylmethanone

C22H22N4O4 — CID 5017782

IUPAC[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(-n2nc(-c3ccc([N+](=O)[O-])cc3)cc2C(=O)N2CCOCC2)c(C)c1
InChIInChI=1S/C22H22N4O4/c1-15-3-8-20(16(2)13-15)25-21(22(27)24-9-11-30-12-10-24)14-19(23-25)17-4-6-18(7-5-17)26(28)29/h3-8,13-14H,9-12H2,1-2H3
InChIKeyZJOAJQCWUTYHQY-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.54
Rot. Bonds4

About [1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-morpholin-4-ylmethanone

[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-morpholin-4-ylmethanone (PubChem CID 5017782) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is [1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-morpholin-4-ylmethanone
PubChem CID5017782
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(-n2nc(-c3ccc([N+](=O)[O-])cc3)cc2C(=O)N2CCOCC2)c(C)c1
InChIInChI=1S/C22H22N4O4/c1-15-3-8-20(16(2)13-15)25-21(22(27)24-9-11-30-12-10-24)14-19(23-25)17-4-6-18(7-5-17)26(28)29/h3-8,13-14H,9-12H2,1-2H3
InChIKeyZJOAJQCWUTYHQY-UHFFFAOYSA-N
XLogP3.54
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.54
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 [1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-morpholin-4-ylmethanone (CID 5017782) is [1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-morpholin-4-ylmethanone is Cc1ccc(-n2nc(-c3ccc([N+](=O)[O-])cc3)cc2C(=O)N2CCOCC2)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is ZJOAJQCWUTYHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-15-3-8-20(16(2)13-15)25-21(22(27)24-9-11-30-12-10-24)14-19(23-25)17-4-6-18(7-5-17)26(28)29/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of [1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-morpholin-4-ylmethanone?
[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 406.44 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 5017782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).