tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylcarbamate;tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonyl-N-prop-2-enylcarbamate;4-chloro-2-(3-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one;2-(3-chlorophenyl)-4-hex-5-enoxy-5-piperazin-1-ylpyridazin-3-one

C87H111Cl5N18O15S2 — CID 161348047

IUPACtert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylcarbamate;tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonyl-N-prop-2-enylcarbamate;4-chloro-2-(3-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one;2-(3-chlorophenyl)-4-hex-5-enoxy-5-piperazin-1-ylpyridazin-3-one
SMILESC=CCCCCOc1c(N2CCN(S(=O)(=O)N(CC=C)C(=O)OC(C)(C)C)CC2)cnn(-c2cccc(Cl)c2)c1=O.C=CCCCCOc1c(N2CCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC2)cnn(-c2cccc(Cl)c2)c1=O.C=CCCCCOc1c(N2CCNCC2)cnn(-c2cccc(Cl)c2)c1=O.O=c1c(Cl)c(N2CCNCC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C28H38ClN5O6S.C25H34ClN5O6S.C20H25ClN4O2.C14H14Cl2N4O/c1-6-8-9-10-19-39-25-24(21-30-34(26(25)35)23-13-11-12-22(29)20-23)31-15-17-32(18-16-31)41(37,38)33(14-7-2)27(36)40-28(3,4)5;1-5-6-7-8-16-36-22-21(18-27-31(23(22)32)20-11-9-10-19(26)17-20)29-12-14-30(15-13-29)38(34,35)28-24(33)37-25(2,3)4;1-2-3-4-5-13-27-19-18(24-11-9-22-10-12-24)15-23-25(20(19)26)17-8-6-7-16(21)14-17;15-10-2-1-3-11(8-10)20-14(21)13(16)12(9-18-20)19-6-4-17-5-7-19/h6-7,11-13,20-21H,1-2,8-10,14-19H2,3-5H3;5,9-11,17-18H,1,6-8,12-16H2,2-4H3,(H,28,33);2,6-8,14-15,22H,1,3-5,9-13H2;1-3,8-9,17H,4-7H2
InChIKeyVNOKOVOUSBKYCK-UHFFFAOYSA-N
MW1890.35 g/mol
LogP12.90
Rot. Bonds32

About tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylcarbamate;tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonyl-N-prop-2-enylcarbamate;4-chloro-2-(3-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one;2-(3-chlorophenyl)-4-hex-5-enoxy-5-piperazin-1-ylpyridazin-3-one

tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylcarbamate;tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonyl-N-prop-2-enylcarbamate;4-chloro-2-(3-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one;2-(3-chlorophenyl)-4-hex-5-enoxy-5-piperazin-1-ylpyridazin-3-one (PubChem CID 161348047) has the molecular formula C87H111Cl5N18O15S2 and a molecular weight of 1890.35 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylcarbamate;tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonyl-N-prop-2-enylcarbamate;4-chloro-2-(3-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one;2-(3-chlorophenyl)-4-hex-5-enoxy-5-piperazin-1-ylpyridazin-3-one.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylcarbamate;tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonyl-N-prop-2-enylcarbamate;4-chloro-2-(3-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one;2-(3-chlorophenyl)-4-hex-5-enoxy-5-piperazin-1-ylpyridazin-3-one
PubChem CID161348047
Molecular FormulaC87H111Cl5N18O15S2
Molecular Weight1890.35 g/mol
Exact Mass1886.64
IUPAC Nametert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylcarbamate;tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonyl-N-prop-2-enylcarbamate;4-chloro-2-(3-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one;2-(3-chlorophenyl)-4-hex-5-enoxy-5-piperazin-1-ylpyridazin-3-one
SMILESC=CCCCCOc1c(N2CCN(S(=O)(=O)N(CC=C)C(=O)OC(C)(C)C)CC2)cnn(-c2cccc(Cl)c2)c1=O.C=CCCCCOc1c(N2CCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC2)cnn(-c2cccc(Cl)c2)c1=O.C=CCCCCOc1c(N2CCNCC2)cnn(-c2cccc(Cl)c2)c1=O.O=c1c(Cl)c(N2CCNCC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C28H38ClN5O6S.C25H34ClN5O6S.C20H25ClN4O2.C14H14Cl2N4O/c1-6-8-9-10-19-39-25-24(21-30-34(26(25)35)23-13-11-12-22(29)20-23)31-15-17-32(18-16-31)41(37,38)33(14-7-2)27(36)40-28(3,4)5;1-5-6-7-8-16-36-22-21(18-27-31(23(22)32)20-11-9-10-19(26)17-20)29-12-14-30(15-13-29)38(34,35)28-24(33)37-25(2,3)4;1-2-3-4-5-13-27-19-18(24-11-9-22-10-12-24)15-23-25(20(19)26)17-8-6-7-16(21)14-17;15-10-2-1-3-11(8-10)20-14(21)13(16)12(9-18-20)19-6-4-17-5-7-19/h6-7,11-13,20-21H,1-2,8-10,14-19H2,3-5H3;5,9-11,17-18H,1,6-8,12-16H2,2-4H3,(H,28,33);2,6-8,14-15,22H,1,3-5,9-13H2;1-3,8-9,17H,4-7H2
InChIKeyVNOKOVOUSBKYCK-UHFFFAOYSA-N
XLogP12.90
TPSA346.90 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds32
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001890.35
LogP ≤ 512.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylcarbamate;tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonyl-N-prop-2-enylcarbamate;4-chloro-2-(3-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one;2-(3-chlorophenyl)-4-hex-5-enoxy-5-piperazin-1-ylpyridazin-3-one with MolForge

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Related Compounds

2-(3-ethenylphenyl)-4-[(1-methylcyclopropyl)methoxy]-5-piperazin-1-ylpyridazin-3-one
CID 145478723
tert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate
CID 66552057
tert-butyl 4-[1-(3-chlorophenyl)-5-(oxan-4-yloxy)-6-oxopyridazin-4-yl]piperazine-1-carboxylate
CID 66552126
[2-[4-[[4-[1-(3-chlorophenyl)-6-oxo-5-pent-4-ynoxypyridazin-4-yl]piperazin-1-yl]sulfonylmethyl]pyridin-1-ium-1-yl]-2-cyanoethenylidene]azanide;2-(3-chlorophenyl)-4-pent-4-ynoxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one
CID 161485426
ethyl 5-[[[4-[1-(3-chlorophenyl)-5-[[1-(fluoromethyl)cyclopropyl]methoxy]-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylamino]methyl]-2,3-dihydro-1,3-benzoxazole-2-carboxylate
CID 91261225
2-(3-chlorophenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-4-[(1,1,3,3-tetramethyl-2H-inden-2-yl)oxy]pyridazin-3-one;1,1,3,3-tetramethyl-2H-inden-2-ol
CID 159226741
4-chloro-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylpyridazin-3-one
CID 26451386
ethyl (E)-3-[4-[5-chloro-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-2-cyanoprop-2-enoate
CID 1489595
4-(7-fluoro-7-methyloctoxy)-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfanylpiperazin-1-yl)pyridazin-3-one
CID 118350533
4-butoxy-5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)pyridazin-3-one;5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-5-[4-[(4-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 161198646
5-[4-[(4-amino-3-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 25074273
2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one
CID 54585687

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylcarbamate;tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonyl-N-prop-2-enylcarbamate;4-chloro-2-(3-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one;2-(3-chlorophenyl)-4-hex-5-enoxy-5-piperazin-1-ylpyridazin-3-one?
The IUPAC name of tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylcarbamate;tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonyl-N-prop-2-enylcarbamate;4-chloro-2-(3-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one;2-(3-chlorophenyl)-4-hex-5-enoxy-5-piperazin-1-ylpyridazin-3-one (CID 161348047) is tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylcarbamate;tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonyl-N-prop-2-enylcarbamate;4-chloro-2-(3-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one;2-(3-chlorophenyl)-4-hex-5-enoxy-5-piperazin-1-ylpyridazin-3-one.
What is the SMILES notation for tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylcarbamate;tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonyl-N-prop-2-enylcarbamate;4-chloro-2-(3-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one;2-(3-chlorophenyl)-4-hex-5-enoxy-5-piperazin-1-ylpyridazin-3-one?
The canonical SMILES for tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylcarbamate;tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonyl-N-prop-2-enylcarbamate;4-chloro-2-(3-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one;2-(3-chlorophenyl)-4-hex-5-enoxy-5-piperazin-1-ylpyridazin-3-one is C=CCCCCOc1c(N2CCN(S(=O)(=O)N(CC=C)C(=O)OC(C)(C)C)CC2)cnn(-c2cccc(Cl)c2)c1=O.C=CCCCCOc1c(N2CCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC2)cnn(-c2cccc(Cl)c2)c1=O.C=CCCCCOc1c(N2CCNCC2)cnn(-c2cccc(Cl)c2)c1=O.O=c1c(Cl)c(N2CCNCC2)cnn1-c1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylcarbamate;tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonyl-N-prop-2-enylcarbamate;4-chloro-2-(3-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one;2-(3-chlorophenyl)-4-hex-5-enoxy-5-piperazin-1-ylpyridazin-3-one?
The InChIKey is VNOKOVOUSBKYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN5O6S.C25H34ClN5O6S.C20H25ClN4O2.C14H14Cl2N4O/c1-6-8-9-10-19-39-25-24(21-30-34(26(25)35)23-13-11-12-22(29)20-23)31-15-17-32(18-16-31)41(37,38)33(14-7-2)27(36)40-28(3,4)5;1-5-6-7-8-16-36-22-21(18-27-31(23(22)32)20-11-9-10-19(26)17-20)29-12-14-30(15-13-29)38(34,35)28-24(33)37-25(2,3)4;1-2-3-4-5-13-27-19-18(24-11-9-22-10-12-24)15-23-25(20(19)26)17-8-6-7-16(21)14-17;15-10-2-1-3-11(8-10)20-14(21)13(16)12(9-18-20)19-6-4-17-5-7-19/h6-7,11-13,20-21H,1-2,8-10,14-19H2,3-5H3;5,9-11,17-18H,1,6-8,12-16H2,2-4H3,(H,28,33);2,6-8,14-15,22H,1,3-5,9-13H2;1-3,8-9,17H,4-7H2.
What are the key properties of tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylcarbamate;tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonyl-N-prop-2-enylcarbamate;4-chloro-2-(3-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one;2-(3-chlorophenyl)-4-hex-5-enoxy-5-piperazin-1-ylpyridazin-3-one?
tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylcarbamate;tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonyl-N-prop-2-enylcarbamate;4-chloro-2-(3-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one;2-(3-chlorophenyl)-4-hex-5-enoxy-5-piperazin-1-ylpyridazin-3-one has a molecular weight of 1890.35 g/mol, XLogP of 12.90, 32 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylcarbamate;tert-butyl N-[4-[1-(3-chlorophenyl)-5-hex-5-enoxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonyl-N-prop-2-enylcarbamate;4-chloro-2-(3-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one;2-(3-chlorophenyl)-4-hex-5-enoxy-5-piperazin-1-ylpyridazin-3-one is sourced from PubChem (CID 161348047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).