ethyl 3-(4-chlorophenyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate

C18H13ClN4O6 — CID 10938627

IUPACethyl 3-(4-chlorophenyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN4O6/c1-2-29-18(24)14-10-21(20-17(14)11-3-5-12(19)6-4-11)15-8-7-13(22(25)26)9-16(15)23(27)28/h3-10H,2H2,1H3
InChIKeyJKKSJLZXYHYFQK-UHFFFAOYSA-N
MW416.78 g/mol
LogP4.19
Rot. Bonds6

About ethyl 3-(4-chlorophenyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate

ethyl 3-(4-chlorophenyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate (PubChem CID 10938627) has the molecular formula C18H13ClN4O6 and a molecular weight of 416.78 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate
PubChem CID10938627
Molecular FormulaC18H13ClN4O6
Molecular Weight416.78 g/mol
Exact Mass416.05
IUPAC Nameethyl 3-(4-chlorophenyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN4O6/c1-2-29-18(24)14-10-21(20-17(14)11-3-5-12(19)6-4-11)15-8-7-13(22(25)26)9-16(15)23(27)28/h3-10H,2H2,1H3
InChIKeyJKKSJLZXYHYFQK-UHFFFAOYSA-N
XLogP4.19
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.78
LogP ≤ 54.19
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 3-(4-chlorophenyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate (CID 10938627) is ethyl 3-(4-chlorophenyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate?
The InChIKey is JKKSJLZXYHYFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O6/c1-2-29-18(24)14-10-21(20-17(14)11-3-5-12(19)6-4-11)15-8-7-13(22(25)26)9-16(15)23(27)28/h3-10H,2H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate?
ethyl 3-(4-chlorophenyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate has a molecular weight of 416.78 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 10938627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).