1-(1-ethoxyethyl)-3-(2-methoxy-3-nitrophenyl)pyrazole

C14H17N3O4 — CID 90135505

IUPAC1-(1-ethoxyethyl)-3-(2-methoxy-3-nitrophenyl)pyrazole
SMILESCCOC(C)n1ccc(-c2cccc([N+](=O)[O-])c2OC)n1
InChIInChI=1S/C14H17N3O4/c1-4-21-10(2)16-9-8-12(15-16)11-6-5-7-13(17(18)19)14(11)20-3/h5-10H,4H2,1-3H3
InChIKeySQRFJOHKOXSSQE-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.02
Rot. Bonds6

About 1-(1-ethoxyethyl)-3-(2-methoxy-3-nitrophenyl)pyrazole

1-(1-ethoxyethyl)-3-(2-methoxy-3-nitrophenyl)pyrazole (PubChem CID 90135505) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-(1-ethoxyethyl)-3-(2-methoxy-3-nitrophenyl)pyrazole.

Molecular Properties

Compound Name1-(1-ethoxyethyl)-3-(2-methoxy-3-nitrophenyl)pyrazole
PubChem CID90135505
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name1-(1-ethoxyethyl)-3-(2-methoxy-3-nitrophenyl)pyrazole
SMILESCCOC(C)n1ccc(-c2cccc([N+](=O)[O-])c2OC)n1
InChIInChI=1S/C14H17N3O4/c1-4-21-10(2)16-9-8-12(15-16)11-6-5-7-13(17(18)19)14(11)20-3/h5-10H,4H2,1-3H3
InChIKeySQRFJOHKOXSSQE-UHFFFAOYSA-N
XLogP3.02
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.02
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 1-(1-ethoxyethyl)-3-(2-methoxy-3-nitrophenyl)pyrazole?
The IUPAC name of 1-(1-ethoxyethyl)-3-(2-methoxy-3-nitrophenyl)pyrazole (CID 90135505) is 1-(1-ethoxyethyl)-3-(2-methoxy-3-nitrophenyl)pyrazole.
What is the SMILES notation for 1-(1-ethoxyethyl)-3-(2-methoxy-3-nitrophenyl)pyrazole?
The canonical SMILES for 1-(1-ethoxyethyl)-3-(2-methoxy-3-nitrophenyl)pyrazole is CCOC(C)n1ccc(-c2cccc([N+](=O)[O-])c2OC)n1.
What is the InChIKey of 1-(1-ethoxyethyl)-3-(2-methoxy-3-nitrophenyl)pyrazole?
The InChIKey is SQRFJOHKOXSSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-4-21-10(2)16-9-8-12(15-16)11-6-5-7-13(17(18)19)14(11)20-3/h5-10H,4H2,1-3H3.
What are the key properties of 1-(1-ethoxyethyl)-3-(2-methoxy-3-nitrophenyl)pyrazole?
1-(1-ethoxyethyl)-3-(2-methoxy-3-nitrophenyl)pyrazole has a molecular weight of 291.31 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxyethyl)-3-(2-methoxy-3-nitrophenyl)pyrazole is sourced from PubChem (CID 90135505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).