1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone

C13H13N3O4 — CID 60732931

IUPAC1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone
SMILESCCOc1ccc(C(=O)Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C13H13N3O4/c1-2-20-12-5-3-10(4-6-12)13(17)9-15-8-11(7-14-15)16(18)19/h3-8H,2,9H2,1H3
InChIKeyQUOJNEQHZPQRLR-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.07
Rot. Bonds6

About 1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone

1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone (PubChem CID 60732931) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone
PubChem CID60732931
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone
SMILESCCOc1ccc(C(=O)Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C13H13N3O4/c1-2-20-12-5-3-10(4-6-12)13(17)9-15-8-11(7-14-15)16(18)19/h3-8H,2,9H2,1H3
InChIKeyQUOJNEQHZPQRLR-UHFFFAOYSA-N
XLogP2.07
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.07
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

N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516042
3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574757
N-(4-ethoxyphenyl)-2-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 4865738
1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one
CID 107507631
N-[(2-methylpropan-2-yl)oxy]-2-(4-nitropyrazol-1-yl)acetamide
CID 82726511
2-(4-nitropyrazol-1-yl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]acetamide
CID 33268337
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
6-ethoxy-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,3-benzothiazole
CID 4773497
1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 109411759
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533
N-(2,2-diethoxyethyl)-N-ethyl-2-(4-nitropyrazol-1-yl)acetamide
CID 126824065
2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid
CID 63645061

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone (CID 60732931) is 1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone is CCOc1ccc(C(=O)Cn2cc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone?
The InChIKey is QUOJNEQHZPQRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-2-20-12-5-3-10(4-6-12)13(17)9-15-8-11(7-14-15)16(18)19/h3-8H,2,9H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone?
1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone has a molecular weight of 275.26 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 60732931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).