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

C24H25N5O6 — CID 4642190

IUPACethyl 4-[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(-c3cccc(OC)c3)nn2-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H25N5O6/c1-3-35-24(31)27-13-11-26(12-14-27)23(30)22-16-21(17-5-4-6-20(15-17)34-2)25-28(22)18-7-9-19(10-8-18)29(32)33/h4-10,15-16H,3,11-14H2,1-2H3
InChIKeyHRUAXMRRGYJMSD-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.37
Rot. Bonds6

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

ethyl 4-[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 4642190) has the molecular formula C24H25N5O6 and a molecular weight of 479.49 g/mol. Its IUPAC name is ethyl 4-[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate
PubChem CID4642190
Molecular FormulaC24H25N5O6
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Nameethyl 4-[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(-c3cccc(OC)c3)nn2-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H25N5O6/c1-3-35-24(31)27-13-11-26(12-14-27)23(30)22-16-21(17-5-4-6-20(15-17)34-2)25-28(22)18-7-9-19(10-8-18)29(32)33/h4-10,15-16H,3,11-14H2,1-2H3
InChIKeyHRUAXMRRGYJMSD-UHFFFAOYSA-N
XLogP3.37
TPSA120.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.37
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

[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3931977
[3-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42662433
ethyl 1-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 42755460
(4-benzylpiperazin-1-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
CID 42755463
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone
CID 4240574
[1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 5097237
ethyl 1-[3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 4008409
[3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
CID 5030798
[3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4557754
[3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 3602168
N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 5254174
[3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4010271

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate (CID 4642190) is ethyl 4-[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(-c3cccc(OC)c3)nn2-c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethyl 4-[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is HRUAXMRRGYJMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O6/c1-3-35-24(31)27-13-11-26(12-14-27)23(30)22-16-21(17-5-4-6-20(15-17)34-2)25-28(22)18-7-9-19(10-8-18)29(32)33/h4-10,15-16H,3,11-14H2,1-2H3.
What are the key properties of ethyl 4-[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate?
ethyl 4-[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 479.49 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 4642190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).