(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

C20H32BrN5O — CID 143090799

IUPAC(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
SMILESC=Nc1c(Br)cnn1/C(NCCCCNC)=C(/C)C/C(C)=C(O)/C=C\CC
InChIInChI=1S/C20H32BrN5O/c1-6-7-10-18(27)15(2)13-16(3)19(24-12-9-8-11-22-4)26-20(23-5)17(21)14-25-26/h7,10,14,22,24,27H,5-6,8-9,11-13H2,1-4H3/b10-7-,18-15-,19-16-
InChIKeyUGTQJRDYZWMCOQ-CLMIKFBESA-N
MW438.41 g/mol
LogP4.94
Rot. Bonds12

About (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

(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 (PubChem CID 143090799) has the molecular formula C20H32BrN5O and a molecular weight of 438.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143090799
Molecular FormulaC20H32BrN5O
Molecular Weight438.41 g/mol
Exact Mass437.18
IUPAC Name(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
SMILESC=Nc1c(Br)cnn1/C(NCCCCNC)=C(/C)C/C(C)=C(O)/C=C\CC
InChIInChI=1S/C20H32BrN5O/c1-6-7-10-18(27)15(2)13-16(3)19(24-12-9-8-11-22-4)26-20(23-5)17(21)14-25-26/h7,10,14,22,24,27H,5-6,8-9,11-13H2,1-4H3/b10-7-,18-15-,19-16-
InChIKeyUGTQJRDYZWMCOQ-CLMIKFBESA-N
XLogP4.94
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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;6-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohepta-1,3-diene
CID 143441839
(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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=Nc1c(Br)cnn1/C(NCCCCNC)=C(/C)C/C(C)=C(O)/C=C\CC.
What is the InChIKey of (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?
The InChIKey is UGTQJRDYZWMCOQ-CLMIKFBESA-N. The full InChI is InChI=1S/C20H32BrN5O/c1-6-7-10-18(27)15(2)13-16(3)19(24-12-9-8-11-22-4)26-20(23-5)17(21)14-25-26/h7,10,14,22,24,27H,5-6,8-9,11-13H2,1-4H3/b10-7-,18-15-,19-16-.
What are the key properties of (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?
(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 has a molecular weight of 438.41 g/mol, XLogP of 4.94, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143090799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).