5-(4-nitrophenyl)-1-(oxan-2-yl)-3-[(3-propan-2-ylphenoxy)methyl]pyrazole

C24H27N3O4 — CID 138481284

IUPAC5-(4-nitrophenyl)-1-(oxan-2-yl)-3-[(3-propan-2-ylphenoxy)methyl]pyrazole
SMILESCC(C)c1cccc(OCc2cc(-c3ccc([N+](=O)[O-])cc3)n(C3CCCCO3)n2)c1
InChIInChI=1S/C24H27N3O4/c1-17(2)19-6-5-7-22(14-19)31-16-20-15-23(18-9-11-21(12-10-18)27(28)29)26(25-20)24-8-3-4-13-30-24/h5-7,9-12,14-15,17,24H,3-4,8,13,16H2,1-2H3
InChIKeyURUUCHFDDYCIHT-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.86
Rot. Bonds7

About 5-(4-nitrophenyl)-1-(oxan-2-yl)-3-[(3-propan-2-ylphenoxy)methyl]pyrazole

5-(4-nitrophenyl)-1-(oxan-2-yl)-3-[(3-propan-2-ylphenoxy)methyl]pyrazole (PubChem CID 138481284) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-1-(oxan-2-yl)-3-[(3-propan-2-ylphenoxy)methyl]pyrazole.

Molecular Properties

Compound Name5-(4-nitrophenyl)-1-(oxan-2-yl)-3-[(3-propan-2-ylphenoxy)methyl]pyrazole
PubChem CID138481284
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name5-(4-nitrophenyl)-1-(oxan-2-yl)-3-[(3-propan-2-ylphenoxy)methyl]pyrazole
SMILESCC(C)c1cccc(OCc2cc(-c3ccc([N+](=O)[O-])cc3)n(C3CCCCO3)n2)c1
InChIInChI=1S/C24H27N3O4/c1-17(2)19-6-5-7-22(14-19)31-16-20-15-23(18-9-11-21(12-10-18)27(28)29)26(25-20)24-8-3-4-13-30-24/h5-7,9-12,14-15,17,24H,3-4,8,13,16H2,1-2H3
InChIKeyURUUCHFDDYCIHT-UHFFFAOYSA-N
XLogP5.86
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.86
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 5-(4-nitrophenyl)-1-(oxan-2-yl)-3-[(3-propan-2-ylphenoxy)methyl]pyrazole?
The IUPAC name of 5-(4-nitrophenyl)-1-(oxan-2-yl)-3-[(3-propan-2-ylphenoxy)methyl]pyrazole (CID 138481284) is 5-(4-nitrophenyl)-1-(oxan-2-yl)-3-[(3-propan-2-ylphenoxy)methyl]pyrazole.
What is the SMILES notation for 5-(4-nitrophenyl)-1-(oxan-2-yl)-3-[(3-propan-2-ylphenoxy)methyl]pyrazole?
The canonical SMILES for 5-(4-nitrophenyl)-1-(oxan-2-yl)-3-[(3-propan-2-ylphenoxy)methyl]pyrazole is CC(C)c1cccc(OCc2cc(-c3ccc([N+](=O)[O-])cc3)n(C3CCCCO3)n2)c1.
What is the InChIKey of 5-(4-nitrophenyl)-1-(oxan-2-yl)-3-[(3-propan-2-ylphenoxy)methyl]pyrazole?
The InChIKey is URUUCHFDDYCIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-17(2)19-6-5-7-22(14-19)31-16-20-15-23(18-9-11-21(12-10-18)27(28)29)26(25-20)24-8-3-4-13-30-24/h5-7,9-12,14-15,17,24H,3-4,8,13,16H2,1-2H3.
What are the key properties of 5-(4-nitrophenyl)-1-(oxan-2-yl)-3-[(3-propan-2-ylphenoxy)methyl]pyrazole?
5-(4-nitrophenyl)-1-(oxan-2-yl)-3-[(3-propan-2-ylphenoxy)methyl]pyrazole has a molecular weight of 421.50 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-1-(oxan-2-yl)-3-[(3-propan-2-ylphenoxy)methyl]pyrazole is sourced from PubChem (CID 138481284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).