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

C25H26N4O6 — CID 4008409

IUPACethyl 1-[3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(-c3ccc(OC)cc3)nn2-c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H26N4O6/c1-3-35-25(31)18-11-13-27(14-12-18)24(30)23-16-22(17-7-9-21(34-2)10-8-17)26-28(23)19-5-4-6-20(15-19)29(32)33/h4-10,15-16,18H,3,11-14H2,1-2H3
InChIKeyJYHWFLIHWMKGNO-UHFFFAOYSA-N
MW478.51 g/mol
LogP3.87
Rot. Bonds7

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

ethyl 1-[3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate (PubChem CID 4008409) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is ethyl 1-[3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
PubChem CID4008409
Molecular FormulaC25H26N4O6
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC Nameethyl 1-[3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(-c3ccc(OC)cc3)nn2-c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H26N4O6/c1-3-35-25(31)18-11-13-27(14-12-18)24(30)23-16-22(17-7-9-21(34-2)10-8-17)26-28(23)19-5-4-6-20(15-19)29(32)33/h4-10,15-16,18H,3,11-14H2,1-2H3
InChIKeyJYHWFLIHWMKGNO-UHFFFAOYSA-N
XLogP3.87
TPSA116.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 53.87
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-[3-(4-methoxyphenyl)-1-phenylpyrazole-5-carbonyl]piperidine-4-carboxylate
CID 5145752
ethyl 1-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 42755460
N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 7417753
[3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 3919711
ethyl 1-[3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 5126084
ethyl 4-[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate
CID 4642190
1-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide
CID 3423793
(4-ethylpiperazin-1-yl)-[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone
CID 42758535
ethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 4664739
[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4261656
[3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 3635138
ethyl 1-[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 5124414

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate (CID 4008409) is ethyl 1-[3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(-c3ccc(OC)cc3)nn2-c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of ethyl 1-[3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate?
The InChIKey is JYHWFLIHWMKGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6/c1-3-35-25(31)18-11-13-27(14-12-18)24(30)23-16-22(17-7-9-21(34-2)10-8-17)26-28(23)19-5-4-6-20(15-19)29(32)33/h4-10,15-16,18H,3,11-14H2,1-2H3.
What are the key properties of ethyl 1-[3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate?
ethyl 1-[3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate has a molecular weight of 478.51 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 4008409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).