(1Z)-4-bromo-N-hydroxybenzenecarboximidoyl chloride;3-(4-bromophenyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole;5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole;1-methylpiperazine

C67H69Br2ClF3N13O9 — CID 172984402

IUPAC(1Z)-4-bromo-N-hydroxybenzenecarboximidoyl chloride;3-(4-bromophenyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole;5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole;1-methylpiperazine
SMILESC#Cc1[nH]nc2cc(OCCOC)c(F)cc12.CN1CCNCC1.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(Br)cc4)no3)c2cc1F.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(N5CCN(C)CC5)cc4)no3)c2cc1F.O/N=C(\Cl)c1ccc(Br)cc1
InChIInChI=1S/C24H26FN5O3.C19H15BrFN3O3.C12H11FN2O2.C7H5BrClNO.C5H12N2/c1-29-7-9-30(10-8-29)17-5-3-16(4-6-17)20-14-23(33-28-20)24-18-13-19(25)22(32-12-11-31-2)15-21(18)26-27-24;1-25-6-7-26-17-10-16-13(8-14(17)21)19(23-22-16)18-9-15(24-27-18)11-2-4-12(20)5-3-11;1-3-10-8-6-9(13)12(17-5-4-16-2)7-11(8)15-14-10;8-6-3-1-5(2-4-6)7(9)10-11;1-7-4-2-6-3-5-7/h3-6,13-15H,7-12H2,1-2H3,(H,26,27);2-5,8-10H,6-7H2,1H3,(H,22,23);1,6-7H,4-5H2,2H3,(H,14,15);1-4,11H;6H,2-5H2,1H3/b;;;10-7-;
InChIKeyGDZPTKVNGBTJIZ-DIBJUIMKSA-N
MW1452.63 g/mol
LogP12.67
Rot. Bonds18

About (1Z)-4-bromo-N-hydroxybenzenecarboximidoyl chloride;3-(4-bromophenyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole;5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole;1-methylpiperazine

(1Z)-4-bromo-N-hydroxybenzenecarboximidoyl chloride;3-(4-bromophenyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole;5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole;1-methylpiperazine (PubChem CID 172984402) has the molecular formula C67H69Br2ClF3N13O9 and a molecular weight of 1452.63 g/mol. Its IUPAC name is (1Z)-4-bromo-N-hydroxybenzenecarboximidoyl chloride;3-(4-bromophenyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole;5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole;1-methylpiperazine.

Molecular Properties

Compound Name(1Z)-4-bromo-N-hydroxybenzenecarboximidoyl chloride;3-(4-bromophenyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole;5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole;1-methylpiperazine
PubChem CID172984402
Molecular FormulaC67H69Br2ClF3N13O9
Molecular Weight1452.63 g/mol
Exact Mass1449.33
IUPAC Name(1Z)-4-bromo-N-hydroxybenzenecarboximidoyl chloride;3-(4-bromophenyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole;5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole;1-methylpiperazine
SMILESC#Cc1[nH]nc2cc(OCCOC)c(F)cc12.CN1CCNCC1.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(Br)cc4)no3)c2cc1F.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(N5CCN(C)CC5)cc4)no3)c2cc1F.O/N=C(\Cl)c1ccc(Br)cc1
InChIInChI=1S/C24H26FN5O3.C19H15BrFN3O3.C12H11FN2O2.C7H5BrClNO.C5H12N2/c1-29-7-9-30(10-8-29)17-5-3-16(4-6-17)20-14-23(33-28-20)24-18-13-19(25)22(32-12-11-31-2)15-21(18)26-27-24;1-25-6-7-26-17-10-16-13(8-14(17)21)19(23-22-16)18-9-15(24-27-18)11-2-4-12(20)5-3-11;1-3-10-8-6-9(13)12(17-5-4-16-2)7-11(8)15-14-10;8-6-3-1-5(2-4-6)7(9)10-11;1-7-4-2-6-3-5-7/h3-6,13-15H,7-12H2,1-2H3,(H,26,27);2-5,8-10H,6-7H2,1H3,(H,22,23);1,6-7H,4-5H2,2H3,(H,14,15);1-4,11H;6H,2-5H2,1H3/b;;;10-7-;
InChIKeyGDZPTKVNGBTJIZ-DIBJUIMKSA-N
XLogP12.67
TPSA247.82 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001452.63
LogP ≤ 512.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1Z)-4-bromo-N-hydroxybenzenecarboximidoyl chloride;3-(4-bromophenyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole;5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole;1-methylpiperazine with MolForge

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Related Compounds

tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate;1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]pyridin-2-one;1-[4-[(E)-hydroxyiminomethyl]phenyl]pyridin-2-one
CID 172947456
(3Z)-6-(2-bromoethoxy)-N-hydroxypyridine-3-carboximidoyl chloride;3-[4-(2-bromoethoxy)phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole;4-[2-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenoxy]ethyl]morpholine;1-methylpiperazine
CID 172962456
(1Z)-4-bromo-N-hydroxybenzenecarboximidoyl chloride;3-(4-bromophenyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;tert-butyl azepane-1-carboxylate;tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-1,4-diazepane-1-carboxylate;3-[4-(1,4-diazepan-1-yl)phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole
CID 172989117

Frequently Asked Questions

What is the IUPAC name of (1Z)-4-bromo-N-hydroxybenzenecarboximidoyl chloride;3-(4-bromophenyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole;5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole;1-methylpiperazine?
The IUPAC name of (1Z)-4-bromo-N-hydroxybenzenecarboximidoyl chloride;3-(4-bromophenyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole;5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole;1-methylpiperazine (CID 172984402) is (1Z)-4-bromo-N-hydroxybenzenecarboximidoyl chloride;3-(4-bromophenyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole;5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole;1-methylpiperazine.
What is the SMILES notation for (1Z)-4-bromo-N-hydroxybenzenecarboximidoyl chloride;3-(4-bromophenyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole;5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole;1-methylpiperazine?
The canonical SMILES for (1Z)-4-bromo-N-hydroxybenzenecarboximidoyl chloride;3-(4-bromophenyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole;5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole;1-methylpiperazine is C#Cc1[nH]nc2cc(OCCOC)c(F)cc12.CN1CCNCC1.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(Br)cc4)no3)c2cc1F.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(N5CCN(C)CC5)cc4)no3)c2cc1F.O/N=C(\Cl)c1ccc(Br)cc1.
What is the InChIKey of (1Z)-4-bromo-N-hydroxybenzenecarboximidoyl chloride;3-(4-bromophenyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole;5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole;1-methylpiperazine?
The InChIKey is GDZPTKVNGBTJIZ-DIBJUIMKSA-N. The full InChI is InChI=1S/C24H26FN5O3.C19H15BrFN3O3.C12H11FN2O2.C7H5BrClNO.C5H12N2/c1-29-7-9-30(10-8-29)17-5-3-16(4-6-17)20-14-23(33-28-20)24-18-13-19(25)22(32-12-11-31-2)15-21(18)26-27-24;1-25-6-7-26-17-10-16-13(8-14(17)21)19(23-22-16)18-9-15(24-27-18)11-2-4-12(20)5-3-11;1-3-10-8-6-9(13)12(17-5-4-16-2)7-11(8)15-14-10;8-6-3-1-5(2-4-6)7(9)10-11;1-7-4-2-6-3-5-7/h3-6,13-15H,7-12H2,1-2H3,(H,26,27);2-5,8-10H,6-7H2,1H3,(H,22,23);1,6-7H,4-5H2,2H3,(H,14,15);1-4,11H;6H,2-5H2,1H3/b;;;10-7-;.
What are the key properties of (1Z)-4-bromo-N-hydroxybenzenecarboximidoyl chloride;3-(4-bromophenyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole;5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole;1-methylpiperazine?
(1Z)-4-bromo-N-hydroxybenzenecarboximidoyl chloride;3-(4-bromophenyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole;5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole;1-methylpiperazine has a molecular weight of 1452.63 g/mol, XLogP of 12.67, 18 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-4-bromo-N-hydroxybenzenecarboximidoyl chloride;3-(4-bromophenyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole;5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole;1-methylpiperazine is sourced from PubChem (CID 172984402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).