3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole

C65H49ClIN9 — CID 158996175

IUPAC3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole
SMILESCn1cc(-c2ccc3c(c2)c(-c2ccnc(Cl)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.Cn1cc(-c2ccc3c(c2)c(I)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C35H26ClN5.C30H23IN4/c1-40-24-27(23-38-40)25-17-18-32-31(21-25)34(26-19-20-37-33(36)22-26)39-41(32)35(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30;1-34-21-23(20-32-34)22-17-18-28-27(19-22)29(31)33-35(28)30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-24H,1H3;2-21H,1H3
InChIKeyJQTOFEOEPJDHTL-UHFFFAOYSA-N
MW1118.53 g/mol
LogP14.87
Rot. Bonds11

About 3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole

3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole (PubChem CID 158996175) has the molecular formula C65H49ClIN9 and a molecular weight of 1118.53 g/mol. Its IUPAC name is 3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole.

Molecular Properties

Compound Name3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole
PubChem CID158996175
Molecular FormulaC65H49ClIN9
Molecular Weight1118.53 g/mol
Exact Mass1117.28
IUPAC Name3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole
SMILESCn1cc(-c2ccc3c(c2)c(-c2ccnc(Cl)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.Cn1cc(-c2ccc3c(c2)c(I)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C35H26ClN5.C30H23IN4/c1-40-24-27(23-38-40)25-17-18-32-31(21-25)34(26-19-20-37-33(36)22-26)39-41(32)35(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30;1-34-21-23(20-32-34)22-17-18-28-27(19-22)29(31)33-35(28)30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-24H,1H3;2-21H,1H3
InChIKeyJQTOFEOEPJDHTL-UHFFFAOYSA-N
XLogP14.87
TPSA84.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.53
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole
CID 25223544
3-[[3-(4-Chlorophenyl)-1-phenylpyrazol-4-yl]-(1-ethyl-2-phenylindol-3-yl)methyl]-1-ethyl-2-phenylindole
CID 44419627
1-[[1-[(4-Chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]-phenylmethyl]indole
CID 44511356
3-[(4-Chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]indole
CID 44583476
1-[[1-[(4-Chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole
CID 44583481
1-[(1-Benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-(4-chlorophenyl)methyl]-2-methylindole
CID 44583483
3-[(4-Chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindole
CID 44583484
3-(2-Fluoro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole
CID 90401097
4-(3-Tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-(3-tert-butyl-2,6-difluorophenyl)-1-methylpyrazole;5-tert-butyl-2-(1-methylpyrazol-4-yl)pyridine;4-(3-tert-butylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole
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1-(3-chlorophenyl)-8-ethyl-3-phenyl-1H-pyrazolo[4,3-c]quinoline
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5-[5-(4-chloro-phenyl)-pyridin-2-ylethynyl]-2-(2-pyrrolidin-1-yl-ethyl)-2H-indazole
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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole?
The IUPAC name of 3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole (CID 158996175) is 3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole.
What is the SMILES notation for 3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole?
The canonical SMILES for 3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole is Cn1cc(-c2ccc3c(c2)c(-c2ccnc(Cl)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.Cn1cc(-c2ccc3c(c2)c(I)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole?
The InChIKey is JQTOFEOEPJDHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26ClN5.C30H23IN4/c1-40-24-27(23-38-40)25-17-18-32-31(21-25)34(26-19-20-37-33(36)22-26)39-41(32)35(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30;1-34-21-23(20-32-34)22-17-18-28-27(19-22)29(31)33-35(28)30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-24H,1H3;2-21H,1H3.
What are the key properties of 3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole?
3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole has a molecular weight of 1118.53 g/mol, XLogP of 14.87, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole is sourced from PubChem (CID 158996175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).