4-[(1-ethylpyrazol-4-yl)oxymethyl]-2-(4-nitrophenyl)-1,3-oxazole

C15H14N4O4 — CID 99839177

IUPAC4-[(1-ethylpyrazol-4-yl)oxymethyl]-2-(4-nitrophenyl)-1,3-oxazole
SMILESCCn1cc(OCc2coc(-c3ccc([N+](=O)[O-])cc3)n2)cn1
InChIInChI=1S/C15H14N4O4/c1-2-18-8-14(7-16-18)22-9-12-10-23-15(17-12)11-3-5-13(6-4-11)19(20)21/h3-8,10H,2,9H2,1H3
InChIKeyDQOPBTBHVALYRZ-UHFFFAOYSA-N
MW314.30 g/mol
LogP3.05
Rot. Bonds6

About 4-[(1-ethylpyrazol-4-yl)oxymethyl]-2-(4-nitrophenyl)-1,3-oxazole

4-[(1-ethylpyrazol-4-yl)oxymethyl]-2-(4-nitrophenyl)-1,3-oxazole (PubChem CID 99839177) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is 4-[(1-ethylpyrazol-4-yl)oxymethyl]-2-(4-nitrophenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[(1-ethylpyrazol-4-yl)oxymethyl]-2-(4-nitrophenyl)-1,3-oxazole
PubChem CID99839177
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name4-[(1-ethylpyrazol-4-yl)oxymethyl]-2-(4-nitrophenyl)-1,3-oxazole
SMILESCCn1cc(OCc2coc(-c3ccc([N+](=O)[O-])cc3)n2)cn1
InChIInChI=1S/C15H14N4O4/c1-2-18-8-14(7-16-18)22-9-12-10-23-15(17-12)11-3-5-13(6-4-11)19(20)21/h3-8,10H,2,9H2,1H3
InChIKeyDQOPBTBHVALYRZ-UHFFFAOYSA-N
XLogP3.05
TPSA96.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.05
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

4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole
CID 18171386
1-ethyl-4-[(5-nitrofuran-2-yl)methoxy]pyrazole
CID 116804690
4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole
CID 116804773
(2-phenyl-1,3-oxazol-4-yl)methyl 4-nitrobenzoate
CID 18126093
4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole
CID 116805115
4-[(4-methoxy-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 24666676
2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid
CID 116800744
N-[[2-(4-nitrophenyl)-1,3-oxazol-4-yl]methoxy]cyclopentanecarboxamide
CID 75392456
4-[(4-chloro-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 38931160
1-ethyl-4-[(1-ethylpyrazol-4-yl)methoxy]pyrazole
CID 116804612
2-phenyl-4-[(4-propoxyphenoxy)methyl]-1,3-oxazole
CID 112787746
4-[[4-(benzenesulfonyl)phenoxy]methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 51117274

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrazol-4-yl)oxymethyl]-2-(4-nitrophenyl)-1,3-oxazole?
The IUPAC name of 4-[(1-ethylpyrazol-4-yl)oxymethyl]-2-(4-nitrophenyl)-1,3-oxazole (CID 99839177) is 4-[(1-ethylpyrazol-4-yl)oxymethyl]-2-(4-nitrophenyl)-1,3-oxazole.
What is the SMILES notation for 4-[(1-ethylpyrazol-4-yl)oxymethyl]-2-(4-nitrophenyl)-1,3-oxazole?
The canonical SMILES for 4-[(1-ethylpyrazol-4-yl)oxymethyl]-2-(4-nitrophenyl)-1,3-oxazole is CCn1cc(OCc2coc(-c3ccc([N+](=O)[O-])cc3)n2)cn1.
What is the InChIKey of 4-[(1-ethylpyrazol-4-yl)oxymethyl]-2-(4-nitrophenyl)-1,3-oxazole?
The InChIKey is DQOPBTBHVALYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4/c1-2-18-8-14(7-16-18)22-9-12-10-23-15(17-12)11-3-5-13(6-4-11)19(20)21/h3-8,10H,2,9H2,1H3.
What are the key properties of 4-[(1-ethylpyrazol-4-yl)oxymethyl]-2-(4-nitrophenyl)-1,3-oxazole?
4-[(1-ethylpyrazol-4-yl)oxymethyl]-2-(4-nitrophenyl)-1,3-oxazole has a molecular weight of 314.30 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrazol-4-yl)oxymethyl]-2-(4-nitrophenyl)-1,3-oxazole is sourced from PubChem (CID 99839177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).