4-[3-[4-[bis(2-cyclopentylethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;1-[3-[3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-(diethylamino)-2-pyridinyl]-3-cyclopentylurea;carbanide;N-[2-[3-(1-cyclohexyl-5-oxo-3-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-[2-cyclopentylethyl(ethyl)amino]phenyl]octanamide;hexakis(cyclopentane);4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methoxy-2-(2,4,6-trimethylphenyl)pyrazol-3-one;hexakis(iron(2+))

C185H281Cl3Fe6N16O16 — CID 162287793

About 4-[3-[4-[bis(2-cyclopentylethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;1-[3-[3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-(diethylamino)-2-pyridinyl]-3-cyclopentylurea;carbanide;N-[2-[3-(1-cyclohexyl-5-oxo-3-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-[2-cyclopentylethyl(ethyl)amino]phenyl]octanamide;hexakis(cyclopentane);4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methoxy-2-(2,4,6-trimethylphenyl)pyrazol-3-one;hexakis(iron(2+))

4-[3-[4-[bis(2-cyclopentylethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;1-[3-[3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-(diethylamino)-2-pyridinyl]-3-cyclopentylurea;carbanide;N-[2-[3-(1-cyclohexyl-5-oxo-3-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-[2-cyclopentylethyl(ethyl)amino]phenyl]octanamide;hexakis(cyclopentane);4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methoxy-2-(2,4,6-trimethylphenyl)pyrazol-3-one;hexakis(iron(2+)) (PubChem CID 162287793) has the molecular formula C185H281Cl3Fe6N16O16 and a molecular weight of 3426.81 g/mol. Its IUPAC name is 4-[3-[4-[bis(2-cyclopentylethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;1-[3-[3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-(diethylamino)-2-pyridinyl]-3-cyclopentylurea;carbanide;N-[2-[3-(1-cyclohexyl-5-oxo-3-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-[2-cyclopentylethyl(ethyl)amino]phenyl]octanamide;hexakis(cyclopentane);4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methoxy-2-(2,4,6-trimethylphenyl)pyrazol-3-one;hexakis(iron(2+)).

Molecular Properties

• Compound Name: 4-[3-[4-[bis(2-cyclopentylethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;1-[3-[3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-(diethylamino)-2-pyridinyl]-3-cyclopentylurea;carbanide;N-[2-[3-(1-cyclohexyl-5-oxo-3-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-[2-cyclopentylethyl(ethyl)amino]phenyl]octanamide;hexakis(cyclopentane);4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methoxy-2-(2,4,6-trimethylphenyl)pyrazol-3-one;hexakis(iron(2+))
• PubChem CID: 162287793
• Molecular Formula: C185H281Cl3Fe6N16O16
• Molecular Weight: 3426.81 g/mol
• Exact Mass: 3423.68
• IUPAC Name: 4-[3-[4-[bis(2-cyclopentylethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;1-[3-[3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-(diethylamino)-2-pyridinyl]-3-cyclopentylurea;carbanide;N-[2-[3-(1-cyclohexyl-5-oxo-3-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-[2-cyclopentylethyl(ethyl)amino]phenyl]octanamide;hexakis(cyclopentane);4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methoxy-2-(2,4,6-trimethylphenyl)pyrazol-3-one;hexakis(iron(2+))
• SMILES: C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=C1C(=O)C(c2ccc(N(CCC3CCCC3)CCC3CCCC3)cc2)=C1O.CCCCC1=NN(CC(CC)CCCC)C(=O)C1=C1C(=O)C(c2ccc(N(CC)CC)nc2NC(=O)NC2CCCC2)=C1O.CCCCCCCC(=O)Nc1cc(N(CC)CCC2CCCC2)ccc1C1=C(O)C(=C2C(=O)N(C3CCCCC3)N=C2C(C)C)C1=O.COC1=NN(c2c(C)cc(C)cc2C)C(=O)C1=C1C(=O)C(c2ccc(N(CCC3CCCC3)CC3CCCC3)cc2O)=C1O.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
• InChI: InChI=1S/C39H56N4O4.C36H43N3O5.C34H36Cl3N3O3.C34H50N6O4.6C5H10.12CH3.6Fe/c1-5-7-8-9-13-20-32(44)40-31-25-29(42(6-2)24-23-27-16-14-15-17-27)21-22-30(31)33-37(45)35(38(33)46)34-36(26(3)4)41-43(39(34)47)28-18-11-10-12-19-28;1-21-17-22(2)32(23(3)18-21)39-36(43)31(35(37-39)44-4)30-33(41)29(34(30)42)27-14-13-26(19-28(27)40)38(20-25-11-7-8-12-25)16-15-24-9-5-6-10-24;1-20-28(34(43)40(38-20)31-26(36)18-24(35)19-27(31)37)30-32(41)29(33(30)42)23-10-12-25(13-11-23)39(16-14-21-6-2-3-7-21)17-15-22-8-4-5-9-22;1-6-11-15-22(8-3)21-40-33(43)28(25(38-40)18-12-7-2)29-30(41)27(31(29)42)24-19-20-26(39(9-4)10-5)36-32(24)37-34(44)35-23-16-13-14-17-23;6*1-2-4-5-3-1;;;;;;;;;;;;;;;;;;/h21-22,25-28,45H,5-20,23-24H2,1-4H3,(H,40,44);13-14,17-19,24-25,40-41H,5-12,15-16,20H2,1-4H3;10-13,18-19,21-22,41H,2-9,14-17H2,1H3;19-20,22-23,41H,6-18,21H2,1-5H3,(H2,35,36,37,44);6*1-5H2;12*1H3;;;;;;/q;;;;;;;;;;12*-1;6*+2
• InChIKey: WUHHMEQYOWXJGW-UHFFFAOYSA-N
• XLogP: 48.80
• TPSA: 405.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 47
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3426.81
LogP ≤ 5	48.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[bis(2-cyclopentylethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;1-[3-[3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-(diethylamino)-2-pyridinyl]-3-cyclopentylurea;carbanide;N-[2-[3-(1-cyclohexyl-5-oxo-3-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-[2-cyclopentylethyl(ethyl)amino]phenyl]octanamide;hexakis(cyclopentane);4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methoxy-2-(2,4,6-trimethylphenyl)pyrazol-3-one;hexakis(iron(2+))?

The IUPAC name of 4-[3-[4-[bis(2-cyclopentylethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;1-[3-[3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-(diethylamino)-2-pyridinyl]-3-cyclopentylurea;carbanide;N-[2-[3-(1-cyclohexyl-5-oxo-3-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-[2-cyclopentylethyl(ethyl)amino]phenyl]octanamide;hexakis(cyclopentane);4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methoxy-2-(2,4,6-trimethylphenyl)pyrazol-3-one;hexakis(iron(2+)) (CID 162287793) is 4-[3-[4-[bis(2-cyclopentylethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;1-[3-[3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-(diethylamino)-2-pyridinyl]-3-cyclopentylurea;carbanide;N-[2-[3-(1-cyclohexyl-5-oxo-3-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-[2-cyclopentylethyl(ethyl)amino]phenyl]octanamide;hexakis(cyclopentane);4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methoxy-2-(2,4,6-trimethylphenyl)pyrazol-3-one;hexakis(iron(2+)).

What is the SMILES notation for 4-[3-[4-[bis(2-cyclopentylethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;1-[3-[3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-(diethylamino)-2-pyridinyl]-3-cyclopentylurea;carbanide;N-[2-[3-(1-cyclohexyl-5-oxo-3-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-[2-cyclopentylethyl(ethyl)amino]phenyl]octanamide;hexakis(cyclopentane);4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methoxy-2-(2,4,6-trimethylphenyl)pyrazol-3-one;hexakis(iron(2+))?

The canonical SMILES for 4-[3-[4-[bis(2-cyclopentylethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;1-[3-[3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-(diethylamino)-2-pyridinyl]-3-cyclopentylurea;carbanide;N-[2-[3-(1-cyclohexyl-5-oxo-3-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-[2-cyclopentylethyl(ethyl)amino]phenyl]octanamide;hexakis(cyclopentane);4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methoxy-2-(2,4,6-trimethylphenyl)pyrazol-3-one;hexakis(iron(2+)) is C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=C1C(=O)C(c2ccc(N(CCC3CCCC3)CCC3CCCC3)cc2)=C1O.CCCCC1=NN(CC(CC)CCCC)C(=O)C1=C1C(=O)C(c2ccc(N(CC)CC)nc2NC(=O)NC2CCCC2)=C1O.CCCCCCCC(=O)Nc1cc(N(CC)CCC2CCCC2)ccc1C1=C(O)C(=C2C(=O)N(C3CCCCC3)N=C2C(C)C)C1=O.COC1=NN(c2c(C)cc(C)cc2C)C(=O)C1=C1C(=O)C(c2ccc(N(CCC3CCCC3)CC3CCCC3)cc2O)=C1O.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].

What is the InChIKey of 4-[3-[4-[bis(2-cyclopentylethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;1-[3-[3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-(diethylamino)-2-pyridinyl]-3-cyclopentylurea;carbanide;N-[2-[3-(1-cyclohexyl-5-oxo-3-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-[2-cyclopentylethyl(ethyl)amino]phenyl]octanamide;hexakis(cyclopentane);4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methoxy-2-(2,4,6-trimethylphenyl)pyrazol-3-one;hexakis(iron(2+))?

The InChIKey is WUHHMEQYOWXJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N4O4.C36H43N3O5.C34H36Cl3N3O3.C34H50N6O4.6C5H10.12CH3.6Fe/c1-5-7-8-9-13-20-32(44)40-31-25-29(42(6-2)24-23-27-16-14-15-17-27)21-22-30(31)33-37(45)35(38(33)46)34-36(26(3)4)41-43(39(34)47)28-18-11-10-12-19-28;1-21-17-22(2)32(23(3)18-21)39-36(43)31(35(37-39)44-4)30-33(41)29(34(30)42)27-14-13-26(19-28(27)40)38(20-25-11-7-8-12-25)16-15-24-9-5-6-10-24;1-20-28(34(43)40(38-20)31-26(36)18-24(35)19-27(31)37)30-32(41)29(33(30)42)23-10-12-25(13-11-23)39(16-14-21-6-2-3-7-21)17-15-22-8-4-5-9-22;1-6-11-15-22(8-3)21-40-33(43)28(25(38-40)18-12-7-2)29-30(41)27(31(29)42)24-19-20-26(39(9-4)10-5)36-32(24)37-34(44)35-23-16-13-14-17-23;6*1-2-4-5-3-1;;;;;;;;;;;;;;;;;;/h21-22,25-28,45H,5-20,23-24H2,1-4H3,(H,40,44);13-14,17-19,24-25,40-41H,5-12,15-16,20H2,1-4H3;10-13,18-19,21-22,41H,2-9,14-17H2,1H3;19-20,22-23,41H,6-18,21H2,1-5H3,(H2,35,36,37,44);6*1-5H2;12*1H3;;;;;;/q;;;;;;;;;;12*-1;6*+2.

What are the key properties of 4-[3-[4-[bis(2-cyclopentylethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;1-[3-[3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-(diethylamino)-2-pyridinyl]-3-cyclopentylurea;carbanide;N-[2-[3-(1-cyclohexyl-5-oxo-3-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-[2-cyclopentylethyl(ethyl)amino]phenyl]octanamide;hexakis(cyclopentane);4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methoxy-2-(2,4,6-trimethylphenyl)pyrazol-3-one;hexakis(iron(2+))?

4-[3-[4-[bis(2-cyclopentylethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;1-[3-[3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-(diethylamino)-2-pyridinyl]-3-cyclopentylurea;carbanide;N-[2-[3-(1-cyclohexyl-5-oxo-3-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-[2-cyclopentylethyl(ethyl)amino]phenyl]octanamide;hexakis(cyclopentane);4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methoxy-2-(2,4,6-trimethylphenyl)pyrazol-3-one;hexakis(iron(2+)) has a molecular weight of 3426.81 g/mol, XLogP of 48.80, 47 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[bis(2-cyclopentylethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;1-[3-[3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-(diethylamino)-2-pyridinyl]-3-cyclopentylurea;carbanide;N-[2-[3-(1-cyclohexyl-5-oxo-3-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-[2-cyclopentylethyl(ethyl)amino]phenyl]octanamide;hexakis(cyclopentane);4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methoxy-2-(2,4,6-trimethylphenyl)pyrazol-3-one;hexakis(iron(2+)) is sourced from PubChem (CID 162287793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).