6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline

C41H29FN4O2S2 — CID 22031476

IUPAC6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline
SMILESCS(=O)(=O)c1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1
InChIInChI=1S/C41H29FN4O2S2/c1-50(47,48)38-24-23-37(49-38)40-34-25-29(19-22-36(34)43-27-44-40)35-26-46(45-39(35)28-17-20-33(42)21-18-28)41(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-27H,1H3
InChIKeyWZMCDSBWVLSOJU-UHFFFAOYSA-N
MW692.84 g/mol
LogP9.27
Rot. Bonds8

About 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline

6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline (PubChem CID 22031476) has the molecular formula C41H29FN4O2S2 and a molecular weight of 692.84 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline.

Molecular Properties

Compound Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline
PubChem CID22031476
Molecular FormulaC41H29FN4O2S2
Molecular Weight692.84 g/mol
Exact Mass692.17
IUPAC Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline
SMILESCS(=O)(=O)c1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1
InChIInChI=1S/C41H29FN4O2S2/c1-50(47,48)38-24-23-37(49-38)40-34-25-29(19-22-36(34)43-27-44-40)35-26-46(45-39(35)28-17-20-33(42)21-18-28)41(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-27H,1H3
InChIKeyWZMCDSBWVLSOJU-UHFFFAOYSA-N
XLogP9.27
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.84
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline?
The IUPAC name of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline (CID 22031476) is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline.
What is the SMILES notation for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline?
The canonical SMILES for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline is CS(=O)(=O)c1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1.
What is the InChIKey of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline?
The InChIKey is WZMCDSBWVLSOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29FN4O2S2/c1-50(47,48)38-24-23-37(49-38)40-34-25-29(19-22-36(34)43-27-44-40)35-26-46(45-39(35)28-17-20-33(42)21-18-28)41(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-27H,1H3.
What are the key properties of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline?
6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline has a molecular weight of 692.84 g/mol, XLogP of 9.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline is sourced from PubChem (CID 22031476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).