ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C28H32N6O7 — CID 19341008

IUPACethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3cccc(COc4ccc([N+](=O)[O-])cc4)c3)c(C)n2)CC1
InChIInChI=1S/C28H32N6O7/c1-4-40-28(37)32-14-12-31(13-15-32)27(36)20(3)33-17-25(19(2)30-33)29-26(35)22-7-5-6-21(16-22)18-41-24-10-8-23(9-11-24)34(38)39/h5-11,16-17,20H,4,12-15,18H2,1-3H3,(H,29,35)
InChIKeyJKAONOQISNKJID-UHFFFAOYSA-N
MW564.60 g/mol
LogP3.79
Rot. Bonds9

About ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19341008) has the molecular formula C28H32N6O7 and a molecular weight of 564.60 g/mol. Its IUPAC name is ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
PubChem CID19341008
Molecular FormulaC28H32N6O7
Molecular Weight564.60 g/mol
Exact Mass564.23
IUPAC Nameethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3cccc(COc4ccc([N+](=O)[O-])cc4)c3)c(C)n2)CC1
InChIInChI=1S/C28H32N6O7/c1-4-40-28(37)32-14-12-31(13-15-32)27(36)20(3)33-17-25(19(2)30-33)29-26(35)22-7-5-6-21(16-22)18-41-24-10-8-23(9-11-24)34(38)39/h5-11,16-17,20H,4,12-15,18H2,1-3H3,(H,29,35)
InChIKeyJKAONOQISNKJID-UHFFFAOYSA-N
XLogP3.79
TPSA149.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.60
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19341008) is ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3cccc(COc4ccc([N+](=O)[O-])cc4)c3)c(C)n2)CC1.
What is the InChIKey of ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is JKAONOQISNKJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O7/c1-4-40-28(37)32-14-12-31(13-15-32)27(36)20(3)33-17-25(19(2)30-33)29-26(35)22-7-5-6-21(16-22)18-41-24-10-8-23(9-11-24)34(38)39/h5-11,16-17,20H,4,12-15,18H2,1-3H3,(H,29,35).
What are the key properties of ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 564.60 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19341008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).