4-bromo-2,6-difluorobenzaldehyde;6-bromo-4-fluoro-1H-indazole;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrazine;phenyl N-(3-chloro-4-isocyanophenyl)carbamate;hydrate

C70H65BBr2ClF6N19O8 — CID 161480581

IUPAC4-bromo-2,6-difluorobenzaldehyde;6-bromo-4-fluoro-1H-indazole;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrazine;phenyl N-(3-chloro-4-isocyanophenyl)carbamate;hydrate
SMILESCC1(C)OB(c2cc(F)c3cn[nH]c3c2)OC1(C)C.Fc1cc(Br)cc2[nH]ncc12.NC(=O)c1c(-c2cc(F)c3cn[nH]c3c2)nn2c1CCCC2.NC(=O)c1c(-c2cc(F)c3cn[nH]c3c2)nn2c1CNCC2.NN.O.O=Cc1c(F)cc(Br)cc1F.[C-]#[N+]c1ccc(NC(=O)Oc2ccccc2)cc1Cl
InChIInChI=1S/C15H14FN5O.C14H9ClN2O2.C14H13FN6O.C13H16BFN2O2.C7H3BrF2O.C7H4BrFN2.H4N2.H2O/c16-10-5-8(6-11-9(10)7-18-19-11)14-13(15(17)22)12-3-1-2-4-21(12)20-14;1-16-13-8-7-10(9-12(13)15)17-14(18)19-11-5-3-2-4-6-11;15-9-3-7(4-10-8(9)5-18-19-10)13-12(14(16)22)11-6-17-1-2-21(11)20-13;1-12(2)13(3,4)19-14(18-12)8-5-10(15)9-7-16-17-11(9)6-8;8-4-1-6(9)5(3-11)7(10)2-4;8-4-1-6(9)5-3-10-11-7(5)2-4;1-2;/h5-7H,1-4H2,(H2,17,22)(H,18,19);2-9H,(H,17,18);3-5,17H,1-2,6H2,(H2,16,22)(H,18,19);5-7H,1-4H3,(H,16,17);1-3H;1-3H,(H,10,11);1-2H2;1H2
InChIKeyPURBVYOUFKMBSC-UHFFFAOYSA-N
MW1620.48 g/mol
LogP12.27
Rot. Bonds8

About 4-bromo-2,6-difluorobenzaldehyde;6-bromo-4-fluoro-1H-indazole;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrazine;phenyl N-(3-chloro-4-isocyanophenyl)carbamate;hydrate

4-bromo-2,6-difluorobenzaldehyde;6-bromo-4-fluoro-1H-indazole;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrazine;phenyl N-(3-chloro-4-isocyanophenyl)carbamate;hydrate (PubChem CID 161480581) has the molecular formula C70H65BBr2ClF6N19O8 and a molecular weight of 1620.48 g/mol. Its IUPAC name is 4-bromo-2,6-difluorobenzaldehyde;6-bromo-4-fluoro-1H-indazole;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrazine;phenyl N-(3-chloro-4-isocyanophenyl)carbamate;hydrate.

Molecular Properties

Compound Name4-bromo-2,6-difluorobenzaldehyde;6-bromo-4-fluoro-1H-indazole;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrazine;phenyl N-(3-chloro-4-isocyanophenyl)carbamate;hydrate
PubChem CID161480581
Molecular FormulaC70H65BBr2ClF6N19O8
Molecular Weight1620.48 g/mol
Exact Mass1617.33
IUPAC Name4-bromo-2,6-difluorobenzaldehyde;6-bromo-4-fluoro-1H-indazole;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrazine;phenyl N-(3-chloro-4-isocyanophenyl)carbamate;hydrate
SMILESCC1(C)OB(c2cc(F)c3cn[nH]c3c2)OC1(C)C.Fc1cc(Br)cc2[nH]ncc12.NC(=O)c1c(-c2cc(F)c3cn[nH]c3c2)nn2c1CCCC2.NC(=O)c1c(-c2cc(F)c3cn[nH]c3c2)nn2c1CNCC2.NN.O.O=Cc1c(F)cc(Br)cc1F.[C-]#[N+]c1ccc(NC(=O)Oc2ccccc2)cc1Cl
InChIInChI=1S/C15H14FN5O.C14H9ClN2O2.C14H13FN6O.C13H16BFN2O2.C7H3BrF2O.C7H4BrFN2.H4N2.H2O/c16-10-5-8(6-11-9(10)7-18-19-11)14-13(15(17)22)12-3-1-2-4-21(12)20-14;1-16-13-8-7-10(9-12(13)15)17-14(18)19-11-5-3-2-4-6-11;15-9-3-7(4-10-8(9)5-18-19-10)13-12(14(16)22)11-6-17-1-2-21(11)20-13;1-12(2)13(3,4)19-14(18-12)8-5-10(15)9-7-16-17-11(9)6-8;8-4-1-6(9)5(3-11)7(10)2-4;8-4-1-6(9)5-3-10-11-7(5)2-4;1-2;/h5-7H,1-4H2,(H2,17,22)(H,18,19);2-9H,(H,17,18);3-5,17H,1-2,6H2,(H2,16,22)(H,18,19);5-7H,1-4H3,(H,16,17);1-3H;1-3H,(H,10,11);1-2H2;1H2
InChIKeyPURBVYOUFKMBSC-UHFFFAOYSA-N
XLogP12.27
TPSA410.33 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001620.48
LogP ≤ 512.27
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-2,6-difluorobenzaldehyde;6-bromo-4-fluoro-1H-indazole;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrazine;phenyl N-(3-chloro-4-isocyanophenyl)carbamate;hydrate with MolForge

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Related Compounds

1-(5-bromo-3-chloro-2-fluorophenyl)ethanone;5-bromo-7-chloro-3-methyl-2H-indazole;2-(7-chloro-3-methyl-2H-indazol-5-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(7-chloro-3-methyl-2H-indazol-5-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;7-chloro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole;hydrazine;phenyl N-(4-isocyanophenyl)carbamate;hydrate
CID 159073711
5-bromo-7-chloro-1,3-dimethylindazole;5-bromo-7-chloro-3-methyl-2H-indazole;2-(7-chloro-1,3-dimethylindazol-5-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(7-chloro-1,3-dimethylindazol-5-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;7-chloro-1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;phenyl N-(4-isocyanophenyl)carbamate
CID 160514551

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-difluorobenzaldehyde;6-bromo-4-fluoro-1H-indazole;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrazine;phenyl N-(3-chloro-4-isocyanophenyl)carbamate;hydrate?
The IUPAC name of 4-bromo-2,6-difluorobenzaldehyde;6-bromo-4-fluoro-1H-indazole;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrazine;phenyl N-(3-chloro-4-isocyanophenyl)carbamate;hydrate (CID 161480581) is 4-bromo-2,6-difluorobenzaldehyde;6-bromo-4-fluoro-1H-indazole;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrazine;phenyl N-(3-chloro-4-isocyanophenyl)carbamate;hydrate.
What is the SMILES notation for 4-bromo-2,6-difluorobenzaldehyde;6-bromo-4-fluoro-1H-indazole;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrazine;phenyl N-(3-chloro-4-isocyanophenyl)carbamate;hydrate?
The canonical SMILES for 4-bromo-2,6-difluorobenzaldehyde;6-bromo-4-fluoro-1H-indazole;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrazine;phenyl N-(3-chloro-4-isocyanophenyl)carbamate;hydrate is CC1(C)OB(c2cc(F)c3cn[nH]c3c2)OC1(C)C.Fc1cc(Br)cc2[nH]ncc12.NC(=O)c1c(-c2cc(F)c3cn[nH]c3c2)nn2c1CCCC2.NC(=O)c1c(-c2cc(F)c3cn[nH]c3c2)nn2c1CNCC2.NN.O.O=Cc1c(F)cc(Br)cc1F.[C-]#[N+]c1ccc(NC(=O)Oc2ccccc2)cc1Cl.
What is the InChIKey of 4-bromo-2,6-difluorobenzaldehyde;6-bromo-4-fluoro-1H-indazole;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrazine;phenyl N-(3-chloro-4-isocyanophenyl)carbamate;hydrate?
The InChIKey is PURBVYOUFKMBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O.C14H9ClN2O2.C14H13FN6O.C13H16BFN2O2.C7H3BrF2O.C7H4BrFN2.H4N2.H2O/c16-10-5-8(6-11-9(10)7-18-19-11)14-13(15(17)22)12-3-1-2-4-21(12)20-14;1-16-13-8-7-10(9-12(13)15)17-14(18)19-11-5-3-2-4-6-11;15-9-3-7(4-10-8(9)5-18-19-10)13-12(14(16)22)11-6-17-1-2-21(11)20-13;1-12(2)13(3,4)19-14(18-12)8-5-10(15)9-7-16-17-11(9)6-8;8-4-1-6(9)5(3-11)7(10)2-4;8-4-1-6(9)5-3-10-11-7(5)2-4;1-2;/h5-7H,1-4H2,(H2,17,22)(H,18,19);2-9H,(H,17,18);3-5,17H,1-2,6H2,(H2,16,22)(H,18,19);5-7H,1-4H3,(H,16,17);1-3H;1-3H,(H,10,11);1-2H2;1H2.
What are the key properties of 4-bromo-2,6-difluorobenzaldehyde;6-bromo-4-fluoro-1H-indazole;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrazine;phenyl N-(3-chloro-4-isocyanophenyl)carbamate;hydrate?
4-bromo-2,6-difluorobenzaldehyde;6-bromo-4-fluoro-1H-indazole;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrazine;phenyl N-(3-chloro-4-isocyanophenyl)carbamate;hydrate has a molecular weight of 1620.48 g/mol, XLogP of 12.27, 8 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-difluorobenzaldehyde;6-bromo-4-fluoro-1H-indazole;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluoro-1H-indazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrazine;phenyl N-(3-chloro-4-isocyanophenyl)carbamate;hydrate is sourced from PubChem (CID 161480581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).