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

C18H14ClN3O4 — CID 506189

IUPACethyl 2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1-n1cc(-c2ccc([N+](=O)[O-])cc2Cl)cn1
InChIInChI=1S/C18H14ClN3O4/c1-2-26-18(23)15-5-3-4-6-17(15)21-11-12(10-20-21)14-8-7-13(22(24)25)9-16(14)19/h3-11H,2H2,1H3
InChIKeyFMLRHINMGFCEQX-UHFFFAOYSA-N
MW371.78 g/mol
LogP4.28
Rot. Bonds5

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

ethyl 2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate (PubChem CID 506189) has the molecular formula C18H14ClN3O4 and a molecular weight of 371.78 g/mol. Its IUPAC name is ethyl 2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate
PubChem CID506189
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC Nameethyl 2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1-n1cc(-c2ccc([N+](=O)[O-])cc2Cl)cn1
InChIInChI=1S/C18H14ClN3O4/c1-2-26-18(23)15-5-3-4-6-17(15)21-11-12(10-20-21)14-8-7-13(22(24)25)9-16(14)19/h3-11H,2H2,1H3
InChIKeyFMLRHINMGFCEQX-UHFFFAOYSA-N
XLogP4.28
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 54.28
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 4-chloro-2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate
CID 506190
5-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]-1-propyl-2H-pyridine
CID 150892187
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate
CID 81499002
ethyl 3-(chloromethyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate
CID 11485026
ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate
CID 25220454
ethyl 4-(2-chloro-5-nitrophenyl)benzoate
CID 59822393
ethyl 2-chloro-4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 92671761
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate
CID 3376846
ethyl 6-[[(2-chloro-4-nitrobenzoyl)amino]methyl]thieno[3,2-b]thiophene-5-carboxylate
CID 154857541
ethyl 1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxylate
CID 81499120

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate (CID 506189) is ethyl 2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate is CCOC(=O)c1ccccc1-n1cc(-c2ccc([N+](=O)[O-])cc2Cl)cn1.
What is the InChIKey of ethyl 2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate?
The InChIKey is FMLRHINMGFCEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4/c1-2-26-18(23)15-5-3-4-6-17(15)21-11-12(10-20-21)14-8-7-13(22(24)25)9-16(14)19/h3-11H,2H2,1H3.
What are the key properties of ethyl 2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate?
ethyl 2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate has a molecular weight of 371.78 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 506189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).