ethyl 3-(2-methyl-4-pyridinyl)-1-trityl-2,3-dihydroindazole-5-carboxylate

C35H31N3O2 — CID 122429821

IUPACethyl 3-(2-methyl-4-pyridinyl)-1-trityl-2,3-dihydroindazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(c1ccnc(C)c1)NN2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H31N3O2/c1-3-40-34(39)27-19-20-32-31(24-27)33(26-21-22-36-25(2)23-26)37-38(32)35(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-24,33,37H,3H2,1-2H3
InChIKeyUBXFJMRBBUQOAX-UHFFFAOYSA-N
MW525.65 g/mol
LogP6.97
Rot. Bonds7

About ethyl 3-(2-methyl-4-pyridinyl)-1-trityl-2,3-dihydroindazole-5-carboxylate

ethyl 3-(2-methyl-4-pyridinyl)-1-trityl-2,3-dihydroindazole-5-carboxylate (PubChem CID 122429821) has the molecular formula C35H31N3O2 and a molecular weight of 525.65 g/mol. Its IUPAC name is ethyl 3-(2-methyl-4-pyridinyl)-1-trityl-2,3-dihydroindazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-methyl-4-pyridinyl)-1-trityl-2,3-dihydroindazole-5-carboxylate
PubChem CID122429821
Molecular FormulaC35H31N3O2
Molecular Weight525.65 g/mol
Exact Mass525.24
IUPAC Nameethyl 3-(2-methyl-4-pyridinyl)-1-trityl-2,3-dihydroindazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(c1ccnc(C)c1)NN2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H31N3O2/c1-3-40-34(39)27-19-20-32-31(24-27)33(26-21-22-36-25(2)23-26)37-38(32)35(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-24,33,37H,3H2,1-2H3
InChIKeyUBXFJMRBBUQOAX-UHFFFAOYSA-N
XLogP6.97
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 141079156
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ethyl 5-methyl-2H-triazole-4-carboxylate;ethyl 5-methyl-2-trityltriazole-4-carboxylate
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CID 141309209
ethyl 3-(1-methylpiperidin-4-yl)benzoate
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ethyl benzoate;toluene
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1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
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CID 90434999
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CID 108773574

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methyl-4-pyridinyl)-1-trityl-2,3-dihydroindazole-5-carboxylate?
The IUPAC name of ethyl 3-(2-methyl-4-pyridinyl)-1-trityl-2,3-dihydroindazole-5-carboxylate (CID 122429821) is ethyl 3-(2-methyl-4-pyridinyl)-1-trityl-2,3-dihydroindazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2-methyl-4-pyridinyl)-1-trityl-2,3-dihydroindazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2-methyl-4-pyridinyl)-1-trityl-2,3-dihydroindazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)C(c1ccnc(C)c1)NN2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-(2-methyl-4-pyridinyl)-1-trityl-2,3-dihydroindazole-5-carboxylate?
The InChIKey is UBXFJMRBBUQOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O2/c1-3-40-34(39)27-19-20-32-31(24-27)33(26-21-22-36-25(2)23-26)37-38(32)35(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-24,33,37H,3H2,1-2H3.
What are the key properties of ethyl 3-(2-methyl-4-pyridinyl)-1-trityl-2,3-dihydroindazole-5-carboxylate?
ethyl 3-(2-methyl-4-pyridinyl)-1-trityl-2,3-dihydroindazole-5-carboxylate has a molecular weight of 525.65 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methyl-4-pyridinyl)-1-trityl-2,3-dihydroindazole-5-carboxylate is sourced from PubChem (CID 122429821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).