1-[4-[1-acetyl-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone;5-bromo-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methylindazole;5-bromo-6-fluoro-1H-indazole;5-bromo-6-fluoro-3-iodo-2H-indazole;5-bromo-6-fluoro-3-iodo-1-methylindazole

C60H39Br4F7I2N12O2 — CID 158982298

IUPAC1-[4-[1-acetyl-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone;5-bromo-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methylindazole;5-bromo-6-fluoro-1H-indazole;5-bromo-6-fluoro-3-iodo-2H-indazole;5-bromo-6-fluoro-3-iodo-1-methylindazole
SMILESCC(=O)n1cc(-c2cc3c(/C=C/c4ccc(F)cc4)nn(C(C)=O)c3cc2F)cn1.Cn1nc(/C=C/c2ccc(F)cc2)c2cc(Br)c(F)cc21.Cn1nc(I)c2cc(Br)c(F)cc21.Fc1cc2[nH]ncc2cc1Br.Fc1cc2n[nH]c(I)c2cc1Br
InChIInChI=1S/C22H16F2N4O2.C16H11BrF2N2.C8H5BrFIN2.C7H3BrFIN2.C7H4BrFN2/c1-13(29)27-12-16(11-25-27)18-9-19-21(8-5-15-3-6-17(23)7-4-15)26-28(14(2)30)22(19)10-20(18)24;1-21-16-9-14(19)13(17)8-12(16)15(20-21)7-4-10-2-5-11(18)6-3-10;1-13-7-3-6(10)5(9)2-4(7)8(11)12-13;8-4-1-3-6(2-5(4)9)11-12-7(3)10;8-5-1-4-3-10-11-7(4)2-6(5)9/h3-12H,1-2H3;2-9H,1H3;2-3H,1H3;1-2H,(H,11,12);1-3H,(H,10,11)/b8-5+;7-4+;;;
InChIKeyJPDORZGECBSNNV-NNBKUCQESA-N
MW1666.46 g/mol
LogP18.07
Rot. Bonds5

About 1-[4-[1-acetyl-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone;5-bromo-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methylindazole;5-bromo-6-fluoro-1H-indazole;5-bromo-6-fluoro-3-iodo-2H-indazole;5-bromo-6-fluoro-3-iodo-1-methylindazole

1-[4-[1-acetyl-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone;5-bromo-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methylindazole;5-bromo-6-fluoro-1H-indazole;5-bromo-6-fluoro-3-iodo-2H-indazole;5-bromo-6-fluoro-3-iodo-1-methylindazole (PubChem CID 158982298) has the molecular formula C60H39Br4F7I2N12O2 and a molecular weight of 1666.46 g/mol. Its IUPAC name is 1-[4-[1-acetyl-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone;5-bromo-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methylindazole;5-bromo-6-fluoro-1H-indazole;5-bromo-6-fluoro-3-iodo-2H-indazole;5-bromo-6-fluoro-3-iodo-1-methylindazole.

Molecular Properties

Compound Name1-[4-[1-acetyl-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone;5-bromo-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methylindazole;5-bromo-6-fluoro-1H-indazole;5-bromo-6-fluoro-3-iodo-2H-indazole;5-bromo-6-fluoro-3-iodo-1-methylindazole
PubChem CID158982298
Molecular FormulaC60H39Br4F7I2N12O2
Molecular Weight1666.46 g/mol
Exact Mass1661.80
IUPAC Name1-[4-[1-acetyl-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone;5-bromo-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methylindazole;5-bromo-6-fluoro-1H-indazole;5-bromo-6-fluoro-3-iodo-2H-indazole;5-bromo-6-fluoro-3-iodo-1-methylindazole
SMILESCC(=O)n1cc(-c2cc3c(/C=C/c4ccc(F)cc4)nn(C(C)=O)c3cc2F)cn1.Cn1nc(/C=C/c2ccc(F)cc2)c2cc(Br)c(F)cc21.Cn1nc(I)c2cc(Br)c(F)cc21.Fc1cc2[nH]ncc2cc1Br.Fc1cc2n[nH]c(I)c2cc1Br
InChIInChI=1S/C22H16F2N4O2.C16H11BrF2N2.C8H5BrFIN2.C7H3BrFIN2.C7H4BrFN2/c1-13(29)27-12-16(11-25-27)18-9-19-21(8-5-15-3-6-17(23)7-4-15)26-28(14(2)30)22(19)10-20(18)24;1-21-16-9-14(19)13(17)8-12(16)15(20-21)7-4-10-2-5-11(18)6-3-10;1-13-7-3-6(10)5(9)2-4(7)8(11)12-13;8-4-1-3-6(2-5(4)9)11-12-7(3)10;8-5-1-4-3-10-11-7(4)2-6(5)9/h3-12H,1-2H3;2-9H,1H3;2-3H,1H3;1-2H,(H,11,12);1-3H,(H,10,11)/b8-5+;7-4+;;;
InChIKeyJPDORZGECBSNNV-NNBKUCQESA-N
XLogP18.07
TPSA162.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001666.46
LogP ≤ 518.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[4-[1-acetyl-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone;5-bromo-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methylindazole;5-bromo-6-fluoro-1H-indazole;5-bromo-6-fluoro-3-iodo-2H-indazole;5-bromo-6-fluoro-3-iodo-1-methylindazole with MolForge

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Related Compounds

5-bromo-1-[(4-fluorophenyl)methyl]indazole;5-bromo-1H-indazole;1-(bromomethyl)-4-fluorobenzene;2,2-difluoro-N-[(3S)-2-(4-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-2-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]propanamide;methanamine
CID 157643562
5-bromo-1-[(3-fluorophenyl)methyl]indazole;5-bromo-1H-indazole;1-(bromomethyl)-3-fluorobenzene;2,2-difluoro-N-[(3S)-2-(4-fluorophenyl)-1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-2-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]propanamide;methanamine
CID 159438673
5-bromo-1-[(2-fluorophenyl)methyl]indazole;5-bromo-1H-indazole;1-(bromomethyl)-2-fluorobenzene;2,2-difluoro-N-[(3S)-2-(4-fluorophenyl)-1-[1-[(2-fluorophenyl)methyl]indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-2-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]propanamide;methanamine
CID 161385486
5-bromo-1-[(4-fluorophenyl)methyl]indazole;5-bromo-1H-indazole;1-(bromomethyl)-4-fluorobenzene;2,2-difluoro-N-[(2R,3S)-2-(4-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-2-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]propanamide;methanamine
CID 164966710
5-bromo-1-[(3-fluorophenyl)methyl]indazole;5-bromo-1H-indazole;1-(bromomethyl)-3-fluorobenzene;2,2-difluoro-N-[(2R,3S)-2-(4-fluorophenyl)-1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-2-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]propanamide;methanamine
CID 165024774
5-bromo-1-[(2-fluorophenyl)methyl]indazole;5-bromo-1H-indazole;1-(bromomethyl)-2-fluorobenzene;2,2-difluoro-N-[(2R,3S)-2-(4-fluorophenyl)-1-[1-[(2-fluorophenyl)methyl]indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-2-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]propanamide;methanamine
CID 165084806
3-(2,3-difluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one;3-(2-fluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one;3-(3-fluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one;3-(4-fluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 159149176
1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;5-bromo-1H-indazole;4-bromo-2-methylaniline;4-bromo-2-methylbenzenediazonium;N-(4-bromo-2-methylphenyl)acetamide;3-(1H-indazol-5-yl)butan-2-one;2-(1H-indazol-5-yl)propanoic acid;2-methylaniline;N-(2-methylphenyl)acetamide;trifluoroborane;fluoride
CID 159363113

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-acetyl-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone;5-bromo-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methylindazole;5-bromo-6-fluoro-1H-indazole;5-bromo-6-fluoro-3-iodo-2H-indazole;5-bromo-6-fluoro-3-iodo-1-methylindazole?
The IUPAC name of 1-[4-[1-acetyl-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone;5-bromo-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methylindazole;5-bromo-6-fluoro-1H-indazole;5-bromo-6-fluoro-3-iodo-2H-indazole;5-bromo-6-fluoro-3-iodo-1-methylindazole (CID 158982298) is 1-[4-[1-acetyl-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone;5-bromo-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methylindazole;5-bromo-6-fluoro-1H-indazole;5-bromo-6-fluoro-3-iodo-2H-indazole;5-bromo-6-fluoro-3-iodo-1-methylindazole.
What is the SMILES notation for 1-[4-[1-acetyl-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone;5-bromo-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methylindazole;5-bromo-6-fluoro-1H-indazole;5-bromo-6-fluoro-3-iodo-2H-indazole;5-bromo-6-fluoro-3-iodo-1-methylindazole?
The canonical SMILES for 1-[4-[1-acetyl-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone;5-bromo-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methylindazole;5-bromo-6-fluoro-1H-indazole;5-bromo-6-fluoro-3-iodo-2H-indazole;5-bromo-6-fluoro-3-iodo-1-methylindazole is CC(=O)n1cc(-c2cc3c(/C=C/c4ccc(F)cc4)nn(C(C)=O)c3cc2F)cn1.Cn1nc(/C=C/c2ccc(F)cc2)c2cc(Br)c(F)cc21.Cn1nc(I)c2cc(Br)c(F)cc21.Fc1cc2[nH]ncc2cc1Br.Fc1cc2n[nH]c(I)c2cc1Br.
What is the InChIKey of 1-[4-[1-acetyl-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone;5-bromo-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methylindazole;5-bromo-6-fluoro-1H-indazole;5-bromo-6-fluoro-3-iodo-2H-indazole;5-bromo-6-fluoro-3-iodo-1-methylindazole?
The InChIKey is JPDORZGECBSNNV-NNBKUCQESA-N. The full InChI is InChI=1S/C22H16F2N4O2.C16H11BrF2N2.C8H5BrFIN2.C7H3BrFIN2.C7H4BrFN2/c1-13(29)27-12-16(11-25-27)18-9-19-21(8-5-15-3-6-17(23)7-4-15)26-28(14(2)30)22(19)10-20(18)24;1-21-16-9-14(19)13(17)8-12(16)15(20-21)7-4-10-2-5-11(18)6-3-10;1-13-7-3-6(10)5(9)2-4(7)8(11)12-13;8-4-1-3-6(2-5(4)9)11-12-7(3)10;8-5-1-4-3-10-11-7(4)2-6(5)9/h3-12H,1-2H3;2-9H,1H3;2-3H,1H3;1-2H,(H,11,12);1-3H,(H,10,11)/b8-5+;7-4+;;;.
What are the key properties of 1-[4-[1-acetyl-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone;5-bromo-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methylindazole;5-bromo-6-fluoro-1H-indazole;5-bromo-6-fluoro-3-iodo-2H-indazole;5-bromo-6-fluoro-3-iodo-1-methylindazole?
1-[4-[1-acetyl-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone;5-bromo-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methylindazole;5-bromo-6-fluoro-1H-indazole;5-bromo-6-fluoro-3-iodo-2H-indazole;5-bromo-6-fluoro-3-iodo-1-methylindazole has a molecular weight of 1666.46 g/mol, XLogP of 18.07, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-acetyl-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone;5-bromo-6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methylindazole;5-bromo-6-fluoro-1H-indazole;5-bromo-6-fluoro-3-iodo-2H-indazole;5-bromo-6-fluoro-3-iodo-1-methylindazole is sourced from PubChem (CID 158982298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).