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

C13H11ClN4O6 — CID 11485026

IUPACethyl 3-(chloromethyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1CCl
InChIInChI=1S/C13H11ClN4O6/c1-2-24-13(19)9-7-16(15-10(9)6-14)11-4-3-8(17(20)21)5-12(11)18(22)23/h3-5,7H,2,6H2,1H3
InChIKeyBRRLSRYRUUBHEJ-UHFFFAOYSA-N
MW354.71 g/mol
LogP2.60
Rot. Bonds6

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

ethyl 3-(chloromethyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate (PubChem CID 11485026) has the molecular formula C13H11ClN4O6 and a molecular weight of 354.71 g/mol. Its IUPAC name is ethyl 3-(chloromethyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(chloromethyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate
PubChem CID11485026
Molecular FormulaC13H11ClN4O6
Molecular Weight354.71 g/mol
Exact Mass354.04
IUPAC Nameethyl 3-(chloromethyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1CCl
InChIInChI=1S/C13H11ClN4O6/c1-2-24-13(19)9-7-16(15-10(9)6-14)11-4-3-8(17(20)21)5-12(11)18(22)23/h3-5,7H,2,6H2,1H3
InChIKeyBRRLSRYRUUBHEJ-UHFFFAOYSA-N
XLogP2.60
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.71
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate
CID 25220454
ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 134143237
diethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate
CID 5211636
4-(chloromethyl)-2-(2,4-dinitrophenyl)-5-nitrotriazole
CID 5065708
ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate
CID 134641912
ethyl 2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate
CID 506189
(1,3-dimethylpyrazol-4-yl)methyl 2-chloro-5-nitrobenzoate
CID 896244
ethyl 4-chloro-2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate
CID 506190
ethyl 2-methyl-7-nitroquinoline-3-carboxylate
CID 13057616
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 2-(ethoxymethyl)-5-nitrobenzoate
CID 138605922
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
CID 3102908

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(chloromethyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(chloromethyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate (CID 11485026) is ethyl 3-(chloromethyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(chloromethyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(chloromethyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1CCl.
What is the InChIKey of ethyl 3-(chloromethyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate?
The InChIKey is BRRLSRYRUUBHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O6/c1-2-24-13(19)9-7-16(15-10(9)6-14)11-4-3-8(17(20)21)5-12(11)18(22)23/h3-5,7H,2,6H2,1H3.
What are the key properties of ethyl 3-(chloromethyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate?
ethyl 3-(chloromethyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate has a molecular weight of 354.71 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(chloromethyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 11485026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).