ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate

C12H10ClN3O4 — CID 626447

IUPACethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C12H10ClN3O4/c1-2-20-12(17)11-9(13)10(14-15-11)7-3-5-8(6-4-7)16(18)19/h3-6H,2H2,1H3,(H,14,15)
InChIKeyQGJDFHWKNMIFJL-UHFFFAOYSA-N
MW295.68 g/mol
LogP2.82
Rot. Bonds4

About ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate

ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 626447) has the molecular formula C12H10ClN3O4 and a molecular weight of 295.68 g/mol. Its IUPAC name is ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
PubChem CID626447
Molecular FormulaC12H10ClN3O4
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Nameethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C12H10ClN3O4/c1-2-20-12(17)11-9(13)10(14-15-11)7-3-5-8(6-4-7)16(18)19/h3-6H,2H2,1H3,(H,14,15)
InChIKeyQGJDFHWKNMIFJL-UHFFFAOYSA-N
XLogP2.82
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 44542997
ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169401656
ethyl 3-(3-acetyloxy-2-methylpropanoyl)-4-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 139229156
diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate
CID 134695151
ethyl 3-(4-fluorophenyl)-4-methyl-1H-pyrazole-5-carboxylate
CID 69402118
ethyl 4-chloro-3-pyridin-2-yl-1H-pyrazole-5-carboxylate
CID 601590
ethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate
CID 12553631
ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate
CID 132961393
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 102360140
5-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid
CID 54851348

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate (CID 626447) is ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)c1Cl.
What is the InChIKey of ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is QGJDFHWKNMIFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4/c1-2-20-12(17)11-9(13)10(14-15-11)7-3-5-8(6-4-7)16(18)19/h3-6H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate?
ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 295.68 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 626447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).