ethyl 1-[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate

C24H23ClN4O5 — CID 5124414

IUPACethyl 1-[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)nn2-c2ccccc2Cl)C1
InChIInChI=1S/C24H23ClN4O5/c1-2-34-24(31)17-6-5-13-27(15-17)23(30)22-14-20(16-9-11-18(12-10-16)29(32)33)26-28(22)21-8-4-3-7-19(21)25/h3-4,7-12,14,17H,2,5-6,13,15H2,1H3
InChIKeyTVIKEXWAIFEIRZ-UHFFFAOYSA-N
MW482.92 g/mol
LogP4.52
Rot. Bonds6

About ethyl 1-[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 5124414) has the molecular formula C24H23ClN4O5 and a molecular weight of 482.92 g/mol. Its IUPAC name is ethyl 1-[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
PubChem CID5124414
Molecular FormulaC24H23ClN4O5
Molecular Weight482.92 g/mol
Exact Mass482.14
IUPAC Nameethyl 1-[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)nn2-c2ccccc2Cl)C1
InChIInChI=1S/C24H23ClN4O5/c1-2-34-24(31)17-6-5-13-27(15-17)23(30)22-14-20(16-9-11-18(12-10-16)29(32)33)26-28(22)21-8-4-3-7-19(21)25/h3-4,7-12,14,17H,2,5-6,13,15H2,1H3
InChIKeyTVIKEXWAIFEIRZ-UHFFFAOYSA-N
XLogP4.52
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42758468
ethyl 1-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 3947040
ethyl 1-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 3371718
ethyl 1-[1-(4-chlorophenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42754580
ethyl 1-[1-(2,4-dimethylphenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42758316
ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42759372
ethyl (3S)-1-[5-(2-chlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate
CID 93009059
ethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 4211576
[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 1053670
[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1053641
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
ethyl 1-[3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 5126084

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate (CID 5124414) is ethyl 1-[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)nn2-c2ccccc2Cl)C1.
What is the InChIKey of ethyl 1-[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is TVIKEXWAIFEIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O5/c1-2-34-24(31)17-6-5-13-27(15-17)23(30)22-14-20(16-9-11-18(12-10-16)29(32)33)26-28(22)21-8-4-3-7-19(21)25/h3-4,7-12,14,17H,2,5-6,13,15H2,1H3.
What are the key properties of ethyl 1-[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 482.92 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 5124414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).