4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2,6-dimethylmorpholine

C17H22N4O3 — CID 2900126

IUPAC4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2,6-dimethylmorpholine
SMILESCc1cc(C)n(-c2cc(N3CC(C)OC(C)C3)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C17H22N4O3/c1-11-7-12(2)20(18-11)17-8-15(5-6-16(17)21(22)23)19-9-13(3)24-14(4)10-19/h5-8,13-14H,9-10H2,1-4H3
InChIKeySWGYVXYSYODBQX-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.01
Rot. Bonds3

About 4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2,6-dimethylmorpholine

4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2,6-dimethylmorpholine (PubChem CID 2900126) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2,6-dimethylmorpholine
PubChem CID2900126
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2,6-dimethylmorpholine
SMILESCc1cc(C)n(-c2cc(N3CC(C)OC(C)C3)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C17H22N4O3/c1-11-7-12(2)20(18-11)17-8-15(5-6-16(17)21(22)23)19-9-13(3)24-14(4)10-19/h5-8,13-14H,9-10H2,1-4H3
InChIKeySWGYVXYSYODBQX-UHFFFAOYSA-N
XLogP3.01
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.01
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 4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2,6-dimethylmorpholine?
The IUPAC name of 4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2,6-dimethylmorpholine (CID 2900126) is 4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2,6-dimethylmorpholine.
What is the SMILES notation for 4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2,6-dimethylmorpholine?
The canonical SMILES for 4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2,6-dimethylmorpholine is Cc1cc(C)n(-c2cc(N3CC(C)OC(C)C3)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2,6-dimethylmorpholine?
The InChIKey is SWGYVXYSYODBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-11-7-12(2)20(18-11)17-8-15(5-6-16(17)21(22)23)19-9-13(3)24-14(4)10-19/h5-8,13-14H,9-10H2,1-4H3.
What are the key properties of 4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2,6-dimethylmorpholine?
4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2,6-dimethylmorpholine has a molecular weight of 330.39 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 2900126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).