1-[5-nitro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanone

C14H15N3O4 — CID 116801632

IUPAC1-[5-nitro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1Oc1cnn(C(C)C)c1
InChIInChI=1S/C14H15N3O4/c1-9(2)16-8-12(7-15-16)21-14-5-4-11(17(19)20)6-13(14)10(3)18/h4-9H,1-3H3
InChIKeyZWBRZEURMWVNSM-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.37
Rot. Bonds5

About 1-[5-nitro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanone

1-[5-nitro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanone (PubChem CID 116801632) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-[5-nitro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[5-nitro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanone
PubChem CID116801632
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-[5-nitro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1Oc1cnn(C(C)C)c1
InChIInChI=1S/C14H15N3O4/c1-9(2)16-8-12(7-15-16)21-14-5-4-11(17(19)20)6-13(14)10(3)18/h4-9H,1-3H3
InChIKeyZWBRZEURMWVNSM-UHFFFAOYSA-N
XLogP3.37
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.37
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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Related Compounds

4-[2-(chloromethyl)-4-nitrophenoxy]-1-propan-2-ylpyrazole
CID 116802098
1-[2-(4-chlorophenoxy)-5-nitrophenyl]ethanone
CID 62873585
2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid
CID 116800744
1-[2-(3-methoxyphenoxy)-5-nitrophenyl]ethanone
CID 62873224
2-(2-acetyl-4-nitrophenoxy)propanenitrile
CID 116541633
1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitrophenyl]ethanone
CID 106597317
1-[2-(4-bromo-3-methylphenoxy)-5-nitrophenyl]ethanone
CID 83136228
1-[5-hydroxy-2-(4-nitrophenoxy)phenyl]ethanone
CID 24763777
1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774339
1-[2-(2-bromophenoxy)-5-nitrophenyl]ethanone
CID 62871575
O-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate
CID 72735076
1-[2-(2-bromo-4-methylphenoxy)-5-nitrophenyl]ethanone
CID 62871942

Frequently Asked Questions

What is the IUPAC name of 1-[5-nitro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanone?
The IUPAC name of 1-[5-nitro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanone (CID 116801632) is 1-[5-nitro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanone.
What is the SMILES notation for 1-[5-nitro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanone?
The canonical SMILES for 1-[5-nitro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanone is CC(=O)c1cc([N+](=O)[O-])ccc1Oc1cnn(C(C)C)c1.
What is the InChIKey of 1-[5-nitro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanone?
The InChIKey is ZWBRZEURMWVNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-9(2)16-8-12(7-15-16)21-14-5-4-11(17(19)20)6-13(14)10(3)18/h4-9H,1-3H3.
What are the key properties of 1-[5-nitro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanone?
1-[5-nitro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanone has a molecular weight of 289.29 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-nitro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanone is sourced from PubChem (CID 116801632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).