4-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde;2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone

C70H54N8O3 — CID 161112999

IUPAC4-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde;2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone
SMILESO=C(Cc1cn[nH]c1)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12.O=Cc1ccc(Cn2cc(CC(=O)c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccccc34)cn2)cc1
InChIInChI=1S/C39H30N4O2.C31H24N4O/c44-28-30-22-20-29(21-23-30)26-42-27-31(25-40-42)24-37(45)38-35-18-10-11-19-36(35)43(41-38)39(32-12-4-1-5-13-32,33-14-6-2-7-15-33)34-16-8-3-9-17-34;36-29(20-23-21-32-33-22-23)30-27-18-10-11-19-28(27)35(34-30)31(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-23,25,27-28H,24,26H2;1-19,21-22H,20H2,(H,32,33)
InChIKeyUJYGFWBJJGJKKO-UHFFFAOYSA-N
MW1055.26 g/mol
LogP13.38
Rot. Bonds17

About 4-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde;2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone

4-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde;2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone (PubChem CID 161112999) has the molecular formula C70H54N8O3 and a molecular weight of 1055.26 g/mol. Its IUPAC name is 4-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde;2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone.

Molecular Properties

Compound Name4-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde;2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone
PubChem CID161112999
Molecular FormulaC70H54N8O3
Molecular Weight1055.26 g/mol
Exact Mass1054.43
IUPAC Name4-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde;2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone
SMILESO=C(Cc1cn[nH]c1)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12.O=Cc1ccc(Cn2cc(CC(=O)c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccccc34)cn2)cc1
InChIInChI=1S/C39H30N4O2.C31H24N4O/c44-28-30-22-20-29(21-23-30)26-42-27-31(25-40-42)24-37(45)38-35-18-10-11-19-36(35)43(41-38)39(32-12-4-1-5-13-32,33-14-6-2-7-15-33)34-16-8-3-9-17-34;36-29(20-23-21-32-33-22-23)30-27-18-10-11-19-28(27)35(34-30)31(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-23,25,27-28H,24,26H2;1-19,21-22H,20H2,(H,32,33)
InChIKeyUJYGFWBJJGJKKO-UHFFFAOYSA-N
XLogP13.38
TPSA133.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.26
LogP ≤ 513.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2-((1H-indazol-6-yl)methylamino)phenyl)(1-methyl-1H-indazol-3-yl)methanone
CID 44577793
(2-((1H-indazol-6-yl)methylamino)phenyl)(1-(2-methoxyethyl)-1H-indazol-3-yl)methanone
CID 44577766
2-[1-[[4-[(2,2-difluoroethylamino)methyl]phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone
CID 157810169
(3R)-3-indazol-1-yl-1,3-diphenylpropan-1-one
CID 139190874
[3-benzyl-5-(1H-indazol-5-yl)triazol-4-yl]-phenylmethanone;5-[4-(3-phenylpropyl)triazol-1-yl]-1H-indazole
CID 68736804
N-[1-[(4-carbamoylphenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
CID 71267348
N-(1-(4-formylbenzyl)-1H-pyrazol-4-yl)-trityl-1H-indazole-3-carboxamide
CID 89407723
N-[[2-[1-[(4-formylphenyl)methyl]pyrazol-4-yl]phenyl]-diphenylmethyl]-1H-indazole-3-carboxamide
CID 117642187
N-[[4-[1-[(4-formylphenyl)methyl]pyrazol-4-yl]phenyl]-diphenylmethyl]-1H-indazole-3-carboxamide
CID 117642188
ethane;N-[(E)-1H-indol-2-ylmethylideneamino]-4-[4-[[(E)-1H-indol-2-ylmethylideneamino]carbamoyl]phenyl]benzamide;N-[(E)-1H-indol-3-ylmethylideneamino]-4-[4-[[(E)-1H-indol-3-ylmethylideneamino]carbamoyl]phenyl]benzamide
CID 143915593
2-[1-(cyclobutylmethyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone
CID 147339505
2-[1-[(1S)-3-(dimethylamino)-1-phenylpropyl]pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone
CID 147754209

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde;2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone?
The IUPAC name of 4-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde;2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone (CID 161112999) is 4-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde;2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone.
What is the SMILES notation for 4-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde;2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone?
The canonical SMILES for 4-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde;2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone is O=C(Cc1cn[nH]c1)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12.O=Cc1ccc(Cn2cc(CC(=O)c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccccc34)cn2)cc1.
What is the InChIKey of 4-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde;2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone?
The InChIKey is UJYGFWBJJGJKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N4O2.C31H24N4O/c44-28-30-22-20-29(21-23-30)26-42-27-31(25-40-42)24-37(45)38-35-18-10-11-19-36(35)43(41-38)39(32-12-4-1-5-13-32,33-14-6-2-7-15-33)34-16-8-3-9-17-34;36-29(20-23-21-32-33-22-23)30-27-18-10-11-19-28(27)35(34-30)31(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-23,25,27-28H,24,26H2;1-19,21-22H,20H2,(H,32,33).
What are the key properties of 4-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde;2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone?
4-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde;2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone has a molecular weight of 1055.26 g/mol, XLogP of 13.38, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde;2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone is sourced from PubChem (CID 161112999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).