(2Z,4E,7Z)-8-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-ethenyl-8-[[3-(methylamino)cyclohepta-2,4,6-trien-1-yl]methylamino]octa-2,4,7-trien-4-ol

C23H28BrN5O — CID 143089979

IUPAC(2Z,4E,7Z)-8-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-ethenyl-8-[[3-(methylamino)cyclohepta-2,4,6-trien-1-yl]methylamino]octa-2,4,7-trien-4-ol
SMILESC=C/C(C/C=C(/NCC1C=CC=CC(NC)=C1)n1ncc(Br)c1N=C)=C(O)\C=C/C
InChIInChI=1S/C23H28BrN5O/c1-5-9-21(30)18(6-2)12-13-22(29-23(26-4)20(24)16-28-29)27-15-17-10-7-8-11-19(14-17)25-3/h5-11,13-14,16-17,25,27,30H,2,4,12,15H2,1,3H3/b9-5-,21-18-,22-13-
InChIKeyRMPLCIGXJKVGNX-IHLJBCDBSA-N
MW470.42 g/mol
LogP5.18
Rot. Bonds10

About (2Z,4E,7Z)-8-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-ethenyl-8-[[3-(methylamino)cyclohepta-2,4,6-trien-1-yl]methylamino]octa-2,4,7-trien-4-ol

(2Z,4E,7Z)-8-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-ethenyl-8-[[3-(methylamino)cyclohepta-2,4,6-trien-1-yl]methylamino]octa-2,4,7-trien-4-ol (PubChem CID 143089979) has the molecular formula C23H28BrN5O and a molecular weight of 470.42 g/mol. Its IUPAC name is (2Z,4E,7Z)-8-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-ethenyl-8-[[3-(methylamino)cyclohepta-2,4,6-trien-1-yl]methylamino]octa-2,4,7-trien-4-ol.

Molecular Properties

Compound Name(2Z,4E,7Z)-8-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-ethenyl-8-[[3-(methylamino)cyclohepta-2,4,6-trien-1-yl]methylamino]octa-2,4,7-trien-4-ol
PubChem CID143089979
Molecular FormulaC23H28BrN5O
Molecular Weight470.42 g/mol
Exact Mass469.15
IUPAC Name(2Z,4E,7Z)-8-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-ethenyl-8-[[3-(methylamino)cyclohepta-2,4,6-trien-1-yl]methylamino]octa-2,4,7-trien-4-ol
SMILESC=C/C(C/C=C(/NCC1C=CC=CC(NC)=C1)n1ncc(Br)c1N=C)=C(O)\C=C/C
InChIInChI=1S/C23H28BrN5O/c1-5-9-21(30)18(6-2)12-13-22(29-23(26-4)20(24)16-28-29)27-15-17-10-7-8-11-19(14-17)25-3/h5-11,13-14,16-17,25,27,30H,2,4,12,15H2,1,3H3/b9-5-,21-18-,22-13-
InChIKeyRMPLCIGXJKVGNX-IHLJBCDBSA-N
XLogP5.18
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.42
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[3-bromo-5-[(2Z,6Z)-8-hydroxynona-2,6,8-trienyl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2,7-trimethylcyclohepta-1,3,6-triene-1-sulfonamide
CID 143089897
(1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-2,4-dimethyl-1-[4-(methylamino)butylamino]nona-1,4,6-trien-5-ol
CID 143090799
4-bromo-N-methyl-1-[(1Z,4Z)-1-(2-methylbutylamino)-4-[(Z)-prop-1-enyl]hepta-1,4,6-trienyl]pyrazol-5-amine
CID 143440472
N'-[1-[4-bromo-5-[(E)-1-(2-methylcyclohepta-1,3,6-trien-1-yl)ethylideneamino]pyrazol-1-yl]ethyl]-N-methylbutane-1,4-diamine
CID 143441840

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,7Z)-8-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-ethenyl-8-[[3-(methylamino)cyclohepta-2,4,6-trien-1-yl]methylamino]octa-2,4,7-trien-4-ol?
The IUPAC name of (2Z,4E,7Z)-8-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-ethenyl-8-[[3-(methylamino)cyclohepta-2,4,6-trien-1-yl]methylamino]octa-2,4,7-trien-4-ol (CID 143089979) is (2Z,4E,7Z)-8-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-ethenyl-8-[[3-(methylamino)cyclohepta-2,4,6-trien-1-yl]methylamino]octa-2,4,7-trien-4-ol.
What is the SMILES notation for (2Z,4E,7Z)-8-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-ethenyl-8-[[3-(methylamino)cyclohepta-2,4,6-trien-1-yl]methylamino]octa-2,4,7-trien-4-ol?
The canonical SMILES for (2Z,4E,7Z)-8-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-ethenyl-8-[[3-(methylamino)cyclohepta-2,4,6-trien-1-yl]methylamino]octa-2,4,7-trien-4-ol is C=C/C(C/C=C(/NCC1C=CC=CC(NC)=C1)n1ncc(Br)c1N=C)=C(O)\C=C/C.
What is the InChIKey of (2Z,4E,7Z)-8-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-ethenyl-8-[[3-(methylamino)cyclohepta-2,4,6-trien-1-yl]methylamino]octa-2,4,7-trien-4-ol?
The InChIKey is RMPLCIGXJKVGNX-IHLJBCDBSA-N. The full InChI is InChI=1S/C23H28BrN5O/c1-5-9-21(30)18(6-2)12-13-22(29-23(26-4)20(24)16-28-29)27-15-17-10-7-8-11-19(14-17)25-3/h5-11,13-14,16-17,25,27,30H,2,4,12,15H2,1,3H3/b9-5-,21-18-,22-13-.
What are the key properties of (2Z,4E,7Z)-8-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-ethenyl-8-[[3-(methylamino)cyclohepta-2,4,6-trien-1-yl]methylamino]octa-2,4,7-trien-4-ol?
(2Z,4E,7Z)-8-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-ethenyl-8-[[3-(methylamino)cyclohepta-2,4,6-trien-1-yl]methylamino]octa-2,4,7-trien-4-ol has a molecular weight of 470.42 g/mol, XLogP of 5.18, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,7Z)-8-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-ethenyl-8-[[3-(methylamino)cyclohepta-2,4,6-trien-1-yl]methylamino]octa-2,4,7-trien-4-ol is sourced from PubChem (CID 143089979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).