ethyl 4-chloro-2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate

C18H13Cl2N3O4 — CID 506190

IUPACethyl 4-chloro-2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(Cl)cc1-n1cc(-c2ccc([N+](=O)[O-])cc2Cl)cn1
InChIInChI=1S/C18H13Cl2N3O4/c1-2-27-18(24)15-5-3-12(19)7-17(15)22-10-11(9-21-22)14-6-4-13(23(25)26)8-16(14)20/h3-10H,2H2,1H3
InChIKeyXXYUQVYGHJIQPG-UHFFFAOYSA-N
MW406.23 g/mol
LogP4.93
Rot. Bonds5

About ethyl 4-chloro-2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate

ethyl 4-chloro-2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate (PubChem CID 506190) has the molecular formula C18H13Cl2N3O4 and a molecular weight of 406.23 g/mol. Its IUPAC name is ethyl 4-chloro-2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-chloro-2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate
PubChem CID506190
Molecular FormulaC18H13Cl2N3O4
Molecular Weight406.23 g/mol
Exact Mass405.03
IUPAC Nameethyl 4-chloro-2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(Cl)cc1-n1cc(-c2ccc([N+](=O)[O-])cc2Cl)cn1
InChIInChI=1S/C18H13Cl2N3O4/c1-2-27-18(24)15-5-3-12(19)7-17(15)22-10-11(9-21-22)14-6-4-13(23(25)26)8-16(14)20/h3-10H,2H2,1H3
InChIKeyXXYUQVYGHJIQPG-UHFFFAOYSA-N
XLogP4.93
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 54.93
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

ethyl 2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate
CID 506189
ethyl 3-(chloromethyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate
CID 11485026
5-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]-1-propyl-2H-pyridine
CID 150892187
ethyl 2-chloro-4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 92671761
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate
CID 25220454
ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate
CID 81499001
ethyl 4-(2-chloro-5-nitrophenyl)benzoate
CID 59822393
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 9202842
4-chloro-2-(4-phenylpyrazol-1-yl)benzenecarbothioamide
CID 63094017
ethyl 6-[[(2-chloro-4-nitrobenzoyl)amino]methyl]thieno[3,2-b]thiophene-5-carboxylate
CID 154857541

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-chloro-2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate (CID 506190) is ethyl 4-chloro-2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-chloro-2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-chloro-2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate is CCOC(=O)c1ccc(Cl)cc1-n1cc(-c2ccc([N+](=O)[O-])cc2Cl)cn1.
What is the InChIKey of ethyl 4-chloro-2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate?
The InChIKey is XXYUQVYGHJIQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O4/c1-2-27-18(24)15-5-3-12(19)7-17(15)22-10-11(9-21-22)14-6-4-13(23(25)26)8-16(14)20/h3-10H,2H2,1H3.
What are the key properties of ethyl 4-chloro-2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate?
ethyl 4-chloro-2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate has a molecular weight of 406.23 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 506190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).