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

C20H30BrN5 — CID 143441840

IUPACN'-[1-[4-bromo-5-[(E)-1-(2-methylcyclohepta-1,3,6-trien-1-yl)ethylideneamino]pyrazol-1-yl]ethyl]-N-methylbutane-1,4-diamine
SMILESCNCCCCNC(C)n1ncc(Br)c1/N=C(\C)C1=C(C)C=CCC=C1
InChIInChI=1S/C20H30BrN5/c1-15-10-6-5-7-11-18(15)16(2)25-20-19(21)14-24-26(20)17(3)23-13-9-8-12-22-4/h6-7,10-11,14,17,22-23H,5,8-9,12-13H2,1-4H3/b25-16+
InChIKeyVLCIPVJEYCPJSJ-PCLIKHOPSA-N
MW420.40 g/mol
LogP4.68
Rot. Bonds9

About 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

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 (PubChem CID 143441840) has the molecular formula C20H30BrN5 and a molecular weight of 420.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[1-[4-bromo-5-[(E)-1-(2-methylcyclohepta-1,3,6-trien-1-yl)ethylideneamino]pyrazol-1-yl]ethyl]-N-methylbutane-1,4-diamine
PubChem CID143441840
Molecular FormulaC20H30BrN5
Molecular Weight420.40 g/mol
Exact Mass419.17
IUPAC NameN'-[1-[4-bromo-5-[(E)-1-(2-methylcyclohepta-1,3,6-trien-1-yl)ethylideneamino]pyrazol-1-yl]ethyl]-N-methylbutane-1,4-diamine
SMILESCNCCCCNC(C)n1ncc(Br)c1/N=C(\C)C1=C(C)C=CCC=C1
InChIInChI=1S/C20H30BrN5/c1-15-10-6-5-7-11-18(15)16(2)25-20-19(21)14-24-26(20)17(3)23-13-9-8-12-22-4/h6-7,10-11,14,17,22-23H,5,8-9,12-13H2,1-4H3/b25-16+
InChIKeyVLCIPVJEYCPJSJ-PCLIKHOPSA-N
XLogP4.68
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane
CID 143090665
(3Z,5Z)-5,6-dimethyl-2-methylidene-N-[1-[8-(2-methylprop-2-enyl)-6H-pyrazolo[1,5-a][1,3]diazepin-5-yl]ethenyl]octa-3,5-dien-1-amine;2,2-dimethylpropane;ethene
CID 143345770
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
(3Z,5Z)-N-[4-[[3-bromo-5-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]amino]butyl]-5-methylocta-3,5,7-trienamide;propane
CID 143441928
(2E)-2-[2-(aminomethyl)pyrazol-3-yl]imino-N-(cyclohepta-1,4,6-trien-1-ylmethyl)-N-ethylbut-3-en-1-amine;ethane
CID 143891200
N-hexyl-5-pentan-3-yl-8H-pyrazolo[1,5-a][1,3]diazepin-8-amine
CID 169863258
(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
N'-[(5E,7Z)-1-(4-bromo-5-methylpyrazol-1-yl)-5-ethenyl-6-methyl-4-methylidenenona-2,5,7-trienyl]-N-methylbutane-1,4-diamine
CID 143089990
N'-[3-ethyl-5-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylethane-1,2-diamine
CID 143090583
(2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine
CID 143090666
(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
(3Z,5Z)-5,6-dimethyl-2-methylidene-N-[1-[8-(2-methylprop-2-enyl)-6H-pyrazolo[1,5-a][1,3]diazepin-5-yl]ethenyl]octa-3,5-dien-1-amine
CID 143345771

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCCCCNC(C)n1ncc(Br)c1/N=C(\C)C1=C(C)C=CCC=C1.
What is the InChIKey of 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?
The InChIKey is VLCIPVJEYCPJSJ-PCLIKHOPSA-N. The full InChI is InChI=1S/C20H30BrN5/c1-15-10-6-5-7-11-18(15)16(2)25-20-19(21)14-24-26(20)17(3)23-13-9-8-12-22-4/h6-7,10-11,14,17,22-23H,5,8-9,12-13H2,1-4H3/b25-16+.
What are the key properties of 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?
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 has a molecular weight of 420.40 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143441840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).