ethyl 4-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate

C25H27N5O5 — CID 4528578

IUPACethyl 4-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)nn2-c2ccc(C)cc2C)CC1
InChIInChI=1S/C25H27N5O5/c1-4-35-25(32)28-13-11-27(12-14-28)24(31)23-16-21(19-6-8-20(9-7-19)30(33)34)26-29(23)22-10-5-17(2)15-18(22)3/h5-10,15-16H,4,11-14H2,1-3H3
InChIKeyFBCQBXJFPCMQHU-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.98
Rot. Bonds5

About ethyl 4-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 4528578) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is ethyl 4-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate
PubChem CID4528578
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Nameethyl 4-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)nn2-c2ccc(C)cc2C)CC1
InChIInChI=1S/C25H27N5O5/c1-4-35-25(32)28-13-11-27(12-14-28)24(31)23-16-21(19-6-8-20(9-7-19)30(33)34)26-29(23)22-10-5-17(2)15-18(22)3/h5-10,15-16H,4,11-14H2,1-3H3
InChIKeyFBCQBXJFPCMQHU-UHFFFAOYSA-N
XLogP3.98
TPSA110.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.98
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate (CID 4528578) is ethyl 4-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)nn2-c2ccc(C)cc2C)CC1.
What is the InChIKey of ethyl 4-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is FBCQBXJFPCMQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-4-35-25(32)28-13-11-27(12-14-28)24(31)23-16-21(19-6-8-20(9-7-19)30(33)34)26-29(23)22-10-5-17(2)15-18(22)3/h5-10,15-16H,4,11-14H2,1-3H3.
What are the key properties of ethyl 4-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 477.52 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 4528578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).