N-[2-[(3E)-3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2-cyclopentylacetamide

C36H52N4O4 — CID 166592151

IUPACN-[2-[(3E)-3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2-cyclopentylacetamide
SMILESCCCCC1=NN(CC(CC)CCCC)C(=O)/C1=C1/C(=O)C(c2ccc(N(CC)CC)cc2NC(=O)CC2CCCC2)=C1O
InChIInChI=1S/C36H52N4O4/c1-6-11-15-24(8-3)23-40-36(44)32(28(38-40)18-12-7-2)33-34(42)31(35(33)43)27-20-19-26(39(9-4)10-5)22-29(27)37-30(41)21-25-16-13-14-17-25/h19-20,22,24-25,42H,6-18,21,23H2,1-5H3,(H,37,41)/b33-32+
InChIKeyJWAHIDPTGRPIBB-ULIFNZDWSA-N
MW604.84 g/mol
LogP7.80
Rot. Bonds16

About N-[2-[(3E)-3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2-cyclopentylacetamide

N-[2-[(3E)-3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2-cyclopentylacetamide (PubChem CID 166592151) has the molecular formula C36H52N4O4 and a molecular weight of 604.84 g/mol. Its IUPAC name is N-[2-[(3E)-3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2-cyclopentylacetamide.

Molecular Properties

Compound NameN-[2-[(3E)-3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2-cyclopentylacetamide
PubChem CID166592151
Molecular FormulaC36H52N4O4
Molecular Weight604.84 g/mol
Exact Mass604.40
IUPAC NameN-[2-[(3E)-3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2-cyclopentylacetamide
SMILESCCCCC1=NN(CC(CC)CCCC)C(=O)/C1=C1/C(=O)C(c2ccc(N(CC)CC)cc2NC(=O)CC2CCCC2)=C1O
InChIInChI=1S/C36H52N4O4/c1-6-11-15-24(8-3)23-40-36(44)32(28(38-40)18-12-7-2)33-34(42)31(35(33)43)27-20-19-26(39(9-4)10-5)22-29(27)37-30(41)21-25-16-13-14-17-25/h19-20,22,24-25,42H,6-18,21,23H2,1-5H3,(H,37,41)/b33-32+
InChIKeyJWAHIDPTGRPIBB-ULIFNZDWSA-N
XLogP7.80
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.84
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3E)-3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2-cyclopentylacetamide?
The IUPAC name of N-[2-[(3E)-3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2-cyclopentylacetamide (CID 166592151) is N-[2-[(3E)-3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2-cyclopentylacetamide.
What is the SMILES notation for N-[2-[(3E)-3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2-cyclopentylacetamide?
The canonical SMILES for N-[2-[(3E)-3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2-cyclopentylacetamide is CCCCC1=NN(CC(CC)CCCC)C(=O)/C1=C1/C(=O)C(c2ccc(N(CC)CC)cc2NC(=O)CC2CCCC2)=C1O.
What is the InChIKey of N-[2-[(3E)-3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2-cyclopentylacetamide?
The InChIKey is JWAHIDPTGRPIBB-ULIFNZDWSA-N. The full InChI is InChI=1S/C36H52N4O4/c1-6-11-15-24(8-3)23-40-36(44)32(28(38-40)18-12-7-2)33-34(42)31(35(33)43)27-20-19-26(39(9-4)10-5)22-29(27)37-30(41)21-25-16-13-14-17-25/h19-20,22,24-25,42H,6-18,21,23H2,1-5H3,(H,37,41)/b33-32+.
What are the key properties of N-[2-[(3E)-3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2-cyclopentylacetamide?
N-[2-[(3E)-3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2-cyclopentylacetamide has a molecular weight of 604.84 g/mol, XLogP of 7.80, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3E)-3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2-cyclopentylacetamide is sourced from PubChem (CID 166592151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).