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;pentakis(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;4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;pentakis(iron(2+))

C138H207Cl3Fe5N12O12 — CID 162287794

IUPAC1-[3-[3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-(diethylamino)-2-pyridinyl]-3-cyclopentylurea;carbanide;pentakis(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;4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;pentakis(iron(2+))
SMILESC1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=C1C(=O)C(c2ccc(N(CCC3CCCC3)CC3CCCC3)cc2)=C1O.CCCCC1=NN(CC(CC)CCCC)C(=O)C1=C1C(=O)C(c2ccc(N(CC)CC)nc2NC(=O)NC2CCCC2)=C1O.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-].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/C36H43N3O5.C34H50N6O4.C33H34Cl3N3O3.5C5H10.10CH3.5Fe/c1-21-17-22(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;1-6-11-15-22(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;1-19-27(33(42)39(37-19)30-25(35)16-23(34)17-26(30)36)29-31(40)28(32(29)41)22-10-12-24(13-11-22)38(18-21-8-4-5-9-21)15-14-20-6-2-3-7-20;5*1-2-4-5-3-1;;;;;;;;;;;;;;;/h13-14,17-19,24-25,40-41H,5-12,15-16,20H2,1-4H3;19-20,22-23,41H,6-18,21H2,1-5H3,(H2,35,36,37,44);10-13,16-17,20-21,40H,2-9,14-15,18H2,1H3;5*1-5H2;10*1H3;;;;;/q;;;;;;;;10*-1;5*+2
InChIKeyDSZSAPCUDJUHKX-UHFFFAOYSA-N
MW2611.83 g/mol
LogP36.83
Rot. Bonds31

About 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;pentakis(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;4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;pentakis(iron(2+))

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;pentakis(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;4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;pentakis(iron(2+)) (PubChem CID 162287794) has the molecular formula C138H207Cl3Fe5N12O12 and a molecular weight of 2611.83 g/mol. Its IUPAC name is 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;pentakis(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;4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;pentakis(iron(2+)).

Molecular Properties

Compound Name1-[3-[3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-(diethylamino)-2-pyridinyl]-3-cyclopentylurea;carbanide;pentakis(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;4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;pentakis(iron(2+))
PubChem CID162287794
Molecular FormulaC138H207Cl3Fe5N12O12
Molecular Weight2611.83 g/mol
Exact Mass2609.18
IUPAC Name1-[3-[3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-(diethylamino)-2-pyridinyl]-3-cyclopentylurea;carbanide;pentakis(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;4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;pentakis(iron(2+))
SMILESC1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=C1C(=O)C(c2ccc(N(CCC3CCCC3)CC3CCCC3)cc2)=C1O.CCCCC1=NN(CC(CC)CCCC)C(=O)C1=C1C(=O)C(c2ccc(N(CC)CC)nc2NC(=O)NC2CCCC2)=C1O.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-].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/C36H43N3O5.C34H50N6O4.C33H34Cl3N3O3.5C5H10.10CH3.5Fe/c1-21-17-22(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;1-6-11-15-22(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;1-19-27(33(42)39(37-19)30-25(35)16-23(34)17-26(30)36)29-31(40)28(32(29)41)22-10-12-24(13-11-22)38(18-21-8-4-5-9-21)15-14-20-6-2-3-7-20;5*1-2-4-5-3-1;;;;;;;;;;;;;;;/h13-14,17-19,24-25,40-41H,5-12,15-16,20H2,1-4H3;19-20,22-23,41H,6-18,21H2,1-5H3,(H2,35,36,37,44);10-13,16-17,20-21,40H,2-9,14-15,18H2,1H3;5*1-5H2;10*1H3;;;;;/q;;;;;;;;10*-1;5*+2
InChIKeyDSZSAPCUDJUHKX-UHFFFAOYSA-N
XLogP36.83
TPSA303.11 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002611.83
LogP ≤ 536.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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;pentakis(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;4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;pentakis(iron(2+)) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;pentakis(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;4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;pentakis(iron(2+))?
The IUPAC name of 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;pentakis(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;4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;pentakis(iron(2+)) (CID 162287794) is 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;pentakis(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;4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;pentakis(iron(2+)).
What is the SMILES notation for 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;pentakis(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;4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;pentakis(iron(2+))?
The canonical SMILES for 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;pentakis(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;4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;pentakis(iron(2+)) is C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=C1C(=O)C(c2ccc(N(CCC3CCCC3)CC3CCCC3)cc2)=C1O.CCCCC1=NN(CC(CC)CCCC)C(=O)C1=C1C(=O)C(c2ccc(N(CC)CC)nc2NC(=O)NC2CCCC2)=C1O.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-].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].
What is the InChIKey of 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;pentakis(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;4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;pentakis(iron(2+))?
The InChIKey is DSZSAPCUDJUHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O5.C34H50N6O4.C33H34Cl3N3O3.5C5H10.10CH3.5Fe/c1-21-17-22(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;1-6-11-15-22(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;1-19-27(33(42)39(37-19)30-25(35)16-23(34)17-26(30)36)29-31(40)28(32(29)41)22-10-12-24(13-11-22)38(18-21-8-4-5-9-21)15-14-20-6-2-3-7-20;5*1-2-4-5-3-1;;;;;;;;;;;;;;;/h13-14,17-19,24-25,40-41H,5-12,15-16,20H2,1-4H3;19-20,22-23,41H,6-18,21H2,1-5H3,(H2,35,36,37,44);10-13,16-17,20-21,40H,2-9,14-15,18H2,1H3;5*1-5H2;10*1H3;;;;;/q;;;;;;;;10*-1;5*+2.
What are the key properties of 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;pentakis(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;4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;pentakis(iron(2+))?
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;pentakis(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;4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;pentakis(iron(2+)) has a molecular weight of 2611.83 g/mol, XLogP of 36.83, 31 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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;pentakis(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;4-[3-[4-[2-cyclopentylethyl(cyclopentylmethyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one;pentakis(iron(2+)) is sourced from PubChem (CID 162287794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).