methyl 4-[3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazole-3-carboxylate

C36H28N4O4S2 — CID 22031294

IUPACmethyl 4-[3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncc(-c3ccc(S(C)(=O)=O)s3)n2c1
InChIInChI=1S/C36H28N4O4S2/c1-44-35(41)34-29(25-18-20-32-37-22-30(39(32)23-25)31-19-21-33(45-31)46(2,42)43)24-40(38-34)36(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-24H,1-2H3
InChIKeyWACAZDNCVYWRCM-UHFFFAOYSA-N
MW644.78 g/mol
LogP6.96
Rot. Bonds8

About methyl 4-[3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazole-3-carboxylate

methyl 4-[3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazole-3-carboxylate (PubChem CID 22031294) has the molecular formula C36H28N4O4S2 and a molecular weight of 644.78 g/mol. Its IUPAC name is methyl 4-[3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazole-3-carboxylate
PubChem CID22031294
Molecular FormulaC36H28N4O4S2
Molecular Weight644.78 g/mol
Exact Mass644.16
IUPAC Namemethyl 4-[3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncc(-c3ccc(S(C)(=O)=O)s3)n2c1
InChIInChI=1S/C36H28N4O4S2/c1-44-35(41)34-29(25-18-20-32-37-22-30(39(32)23-25)31-19-21-33(45-31)46(2,42)43)24-40(38-34)36(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-24H,1-2H3
InChIKeyWACAZDNCVYWRCM-UHFFFAOYSA-N
XLogP6.96
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazole-3-carboxylate (CID 22031294) is methyl 4-[3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazole-3-carboxylate is COC(=O)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncc(-c3ccc(S(C)(=O)=O)s3)n2c1.
What is the InChIKey of methyl 4-[3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazole-3-carboxylate?
The InChIKey is WACAZDNCVYWRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N4O4S2/c1-44-35(41)34-29(25-18-20-32-37-22-30(39(32)23-25)31-19-21-33(45-31)46(2,42)43)24-40(38-34)36(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-24H,1-2H3.
What are the key properties of methyl 4-[3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazole-3-carboxylate?
methyl 4-[3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazole-3-carboxylate has a molecular weight of 644.78 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazole-3-carboxylate is sourced from PubChem (CID 22031294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).