(2-bromo-4-cyano-6-ethoxyphenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate

C19H13BrN4O5 — CID 55666736

IUPAC(2-bromo-4-cyano-6-ethoxyphenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H13BrN4O5/c1-2-28-17-9-12(11-21)8-15(20)18(17)29-19(25)16-6-7-23(22-16)13-4-3-5-14(10-13)24(26)27/h3-10H,2H2,1H3
InChIKeyKYGDFVQOFAISFJ-UHFFFAOYSA-N
MW457.24 g/mol
LogP4.03
Rot. Bonds6

About (2-bromo-4-cyano-6-ethoxyphenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate

(2-bromo-4-cyano-6-ethoxyphenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate (PubChem CID 55666736) has the molecular formula C19H13BrN4O5 and a molecular weight of 457.24 g/mol. Its IUPAC name is (2-bromo-4-cyano-6-ethoxyphenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name(2-bromo-4-cyano-6-ethoxyphenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate
PubChem CID55666736
Molecular FormulaC19H13BrN4O5
Molecular Weight457.24 g/mol
Exact Mass456.01
IUPAC Name(2-bromo-4-cyano-6-ethoxyphenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H13BrN4O5/c1-2-28-17-9-12(11-21)8-15(20)18(17)29-19(25)16-6-7-23(22-16)13-4-3-5-14(10-13)24(26)27/h3-10H,2H2,1H3
InChIKeyKYGDFVQOFAISFJ-UHFFFAOYSA-N
XLogP4.03
TPSA120.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.24
LogP ≤ 54.03
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-bromo-4-cyano-6-ethoxyphenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate?
The IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate (CID 55666736) is (2-bromo-4-cyano-6-ethoxyphenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for (2-bromo-4-cyano-6-ethoxyphenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate?
The canonical SMILES for (2-bromo-4-cyano-6-ethoxyphenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate is CCOc1cc(C#N)cc(Br)c1OC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of (2-bromo-4-cyano-6-ethoxyphenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate?
The InChIKey is KYGDFVQOFAISFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O5/c1-2-28-17-9-12(11-21)8-15(20)18(17)29-19(25)16-6-7-23(22-16)13-4-3-5-14(10-13)24(26)27/h3-10H,2H2,1H3.
What are the key properties of (2-bromo-4-cyano-6-ethoxyphenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate?
(2-bromo-4-cyano-6-ethoxyphenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate has a molecular weight of 457.24 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-cyano-6-ethoxyphenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 55666736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).