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

C22H22N4O6 — CID 3371718

IUPACethyl 1-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccco3)nn2-c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H22N4O6/c1-2-31-22(28)15-5-3-11-24(14-15)21(27)19-13-18(20-6-4-12-32-20)23-25(19)16-7-9-17(10-8-16)26(29)30/h4,6-10,12-13,15H,2-3,5,11,14H2,1H3
InChIKeyUBUTUQDIUZRDSR-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.46
Rot. Bonds6

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

ethyl 1-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 3371718) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is ethyl 1-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
PubChem CID3371718
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Nameethyl 1-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccco3)nn2-c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H22N4O6/c1-2-31-22(28)15-5-3-11-24(14-15)21(27)19-13-18(20-6-4-12-32-20)23-25(19)16-7-9-17(10-8-16)26(29)30/h4,6-10,12-13,15H,2-3,5,11,14H2,1H3
InChIKeyUBUTUQDIUZRDSR-UHFFFAOYSA-N
XLogP3.46
TPSA120.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 5124414
[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 3470486
ethyl 1-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 3947040
(4-ethylpiperazin-1-yl)-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]methanone
CID 1053696
ethyl 1-[3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 5126084
ethyl 1-[1-(4-chlorophenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42754580
ethyl 1-[1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42761799
ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42759372
ethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 4664739
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
[3-(furan-2-yl)-1-phenylpyrazol-5-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119487594
ethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 4016837

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate (CID 3371718) is ethyl 1-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccco3)nn2-c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of ethyl 1-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is UBUTUQDIUZRDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6/c1-2-31-22(28)15-5-3-11-24(14-15)21(27)19-13-18(20-6-4-12-32-20)23-25(19)16-7-9-17(10-8-16)26(29)30/h4,6-10,12-13,15H,2-3,5,11,14H2,1H3.
What are the key properties of ethyl 1-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
ethyl 1-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 438.44 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 3371718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).