4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-2-(4-methoxyphenyl)-1,3-oxazole

C16H16N4O4 — CID 18273032

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-2-(4-methoxyphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2nc(Cn3nc(C)c([N+](=O)[O-])c3C)co2)cc1
InChIInChI=1S/C16H16N4O4/c1-10-15(20(21)22)11(2)19(18-10)8-13-9-24-16(17-13)12-4-6-14(23-3)7-5-12/h4-7,9H,8H2,1-3H3
InChIKeyWBLXPXZEYBXTRJ-UHFFFAOYSA-N
MW328.33 g/mol
LogP3.12
Rot. Bonds5

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-2-(4-methoxyphenyl)-1,3-oxazole

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-2-(4-methoxyphenyl)-1,3-oxazole (PubChem CID 18273032) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-2-(4-methoxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-2-(4-methoxyphenyl)-1,3-oxazole
PubChem CID18273032
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-2-(4-methoxyphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2nc(Cn3nc(C)c([N+](=O)[O-])c3C)co2)cc1
InChIInChI=1S/C16H16N4O4/c1-10-15(20(21)22)11(2)19(18-10)8-13-9-24-16(17-13)12-4-6-14(23-3)7-5-12/h4-7,9H,8H2,1-3H3
InChIKeyWBLXPXZEYBXTRJ-UHFFFAOYSA-N
XLogP3.12
TPSA96.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[4-(difluoromethoxy)phenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 19542351
3-fluoro-5-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-nitroaniline
CID 133341410
4-[(4-methoxy-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 24666676
5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328341
3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
CID 9453009
1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 8947599
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869570
3-chloro-6-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyridazine
CID 104513882
2-(4-methoxyphenyl)-4-(triazol-1-ylmethyl)-1,3-oxazole
CID 69424980
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde
CID 4248060
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
CID 60588671
2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole
CID 18226999

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-2-(4-methoxyphenyl)-1,3-oxazole?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-2-(4-methoxyphenyl)-1,3-oxazole (CID 18273032) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-2-(4-methoxyphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-2-(4-methoxyphenyl)-1,3-oxazole?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-2-(4-methoxyphenyl)-1,3-oxazole is COc1ccc(-c2nc(Cn3nc(C)c([N+](=O)[O-])c3C)co2)cc1.
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-2-(4-methoxyphenyl)-1,3-oxazole?
The InChIKey is WBLXPXZEYBXTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-10-15(20(21)22)11(2)19(18-10)8-13-9-24-16(17-13)12-4-6-14(23-3)7-5-12/h4-7,9H,8H2,1-3H3.
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-2-(4-methoxyphenyl)-1,3-oxazole?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-2-(4-methoxyphenyl)-1,3-oxazole has a molecular weight of 328.33 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-2-(4-methoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 18273032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).