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

C24H23FN4O5 — CID 5126084

IUPACethyl 1-[3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(-c3ccccc3F)nn2-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H23FN4O5/c1-2-34-24(31)16-11-13-27(14-12-16)23(30)22-15-21(19-5-3-4-6-20(19)25)26-28(22)17-7-9-18(10-8-17)29(32)33/h3-10,15-16H,2,11-14H2,1H3
InChIKeyPDQNIZRWHHZHMO-UHFFFAOYSA-N
MW466.47 g/mol
LogP4.00
Rot. Bonds6

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

ethyl 1-[3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate (PubChem CID 5126084) has the molecular formula C24H23FN4O5 and a molecular weight of 466.47 g/mol. Its IUPAC name is ethyl 1-[3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
PubChem CID5126084
Molecular FormulaC24H23FN4O5
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Nameethyl 1-[3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(-c3ccccc3F)nn2-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H23FN4O5/c1-2-34-24(31)16-11-13-27(14-12-16)23(30)22-15-21(19-5-3-4-6-20(19)25)26-28(22)17-7-9-18(10-8-17)29(32)33/h3-10,15-16H,2,11-14H2,1H3
InChIKeyPDQNIZRWHHZHMO-UHFFFAOYSA-N
XLogP4.00
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 54.00
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-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 3473710
ethyl 1-[3-(2-fluorophenyl)-1-methylpyrazole-5-carbonyl]piperidine-4-carboxylate
CID 4015862
[3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3687460
ethyl 1-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 3371718
ethyl 1-[3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 4008409
ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42759372
[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42759339
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-butyl-3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3372471
[3-(2-chlorophenyl)-1-phenylpyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42759317
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-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate (CID 5126084) is ethyl 1-[3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(-c3ccccc3F)nn2-c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethyl 1-[3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate?
The InChIKey is PDQNIZRWHHZHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O5/c1-2-34-24(31)16-11-13-27(14-12-16)23(30)22-15-21(19-5-3-4-6-20(19)25)26-28(22)17-7-9-18(10-8-17)29(32)33/h3-10,15-16H,2,11-14H2,1H3.
What are the key properties of ethyl 1-[3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate?
ethyl 1-[3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate has a molecular weight of 466.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 5126084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).