ethyl 5-(3-nitrobenzoyl)oxy-1-phenylpyrazole-3-carboxylate

C19H15N3O6 — CID 1258375

IUPACethyl 5-(3-nitrobenzoyl)oxy-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OC(=O)c2cccc([N+](=O)[O-])c2)n(-c2ccccc2)n1
InChIInChI=1S/C19H15N3O6/c1-2-27-19(24)16-12-17(21(20-16)14-8-4-3-5-9-14)28-18(23)13-7-6-10-15(11-13)22(25)26/h3-12H,2H2,1H3
InChIKeyBTQALLCLPNATBM-UHFFFAOYSA-N
MW381.34 g/mol
LogP3.18
Rot. Bonds6

About ethyl 5-(3-nitrobenzoyl)oxy-1-phenylpyrazole-3-carboxylate

ethyl 5-(3-nitrobenzoyl)oxy-1-phenylpyrazole-3-carboxylate (PubChem CID 1258375) has the molecular formula C19H15N3O6 and a molecular weight of 381.34 g/mol. Its IUPAC name is ethyl 5-(3-nitrobenzoyl)oxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-nitrobenzoyl)oxy-1-phenylpyrazole-3-carboxylate
PubChem CID1258375
Molecular FormulaC19H15N3O6
Molecular Weight381.34 g/mol
Exact Mass381.10
IUPAC Nameethyl 5-(3-nitrobenzoyl)oxy-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OC(=O)c2cccc([N+](=O)[O-])c2)n(-c2ccccc2)n1
InChIInChI=1S/C19H15N3O6/c1-2-27-19(24)16-12-17(21(20-16)14-8-4-3-5-9-14)28-18(23)13-7-6-10-15(11-13)22(25)26/h3-12H,2H2,1H3
InChIKeyBTQALLCLPNATBM-UHFFFAOYSA-N
XLogP3.18
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 ethyl 5-(3-nitrobenzoyl)oxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(3-nitrobenzoyl)oxy-1-phenylpyrazole-3-carboxylate (CID 1258375) is ethyl 5-(3-nitrobenzoyl)oxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-nitrobenzoyl)oxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-nitrobenzoyl)oxy-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1cc(OC(=O)c2cccc([N+](=O)[O-])c2)n(-c2ccccc2)n1.
What is the InChIKey of ethyl 5-(3-nitrobenzoyl)oxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is BTQALLCLPNATBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6/c1-2-27-19(24)16-12-17(21(20-16)14-8-4-3-5-9-14)28-18(23)13-7-6-10-15(11-13)22(25)26/h3-12H,2H2,1H3.
What are the key properties of ethyl 5-(3-nitrobenzoyl)oxy-1-phenylpyrazole-3-carboxylate?
ethyl 5-(3-nitrobenzoyl)oxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 381.34 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-nitrobenzoyl)oxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 1258375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).