5-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]thiophene-2-sulfonic acid

C40H27FN4O3S2 — CID 22031019

IUPAC5-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]thiophene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1
InChIInChI=1S/C40H27FN4O3S2/c41-32-19-16-27(17-20-32)38-34(28-18-21-35-33(24-28)39(43-26-42-35)36-22-23-37(49-36)50(46,47)48)25-45(44-38)40(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-26H,(H,46,47,48)
InChIKeyFHPFSTAZGOODJQ-UHFFFAOYSA-N
MW694.81 g/mol
LogP9.11
Rot. Bonds8

About 5-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]thiophene-2-sulfonic acid

5-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]thiophene-2-sulfonic acid (PubChem CID 22031019) has the molecular formula C40H27FN4O3S2 and a molecular weight of 694.81 g/mol. Its IUPAC name is 5-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]thiophene-2-sulfonic acid.

Molecular Properties

Compound Name5-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]thiophene-2-sulfonic acid
PubChem CID22031019
Molecular FormulaC40H27FN4O3S2
Molecular Weight694.81 g/mol
Exact Mass694.15
IUPAC Name5-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]thiophene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1
InChIInChI=1S/C40H27FN4O3S2/c41-32-19-16-27(17-20-32)38-34(28-18-21-35-33(24-28)39(43-26-42-35)36-22-23-37(49-36)50(46,47)48)25-45(44-38)40(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-26H,(H,46,47,48)
InChIKeyFHPFSTAZGOODJQ-UHFFFAOYSA-N
XLogP9.11
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.81
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline
CID 10165072
6-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline
CID 10299764
4-(4-Fluorophenyl)-6-[3-(4-methylsulfonylphenyl)-1-tritylpyrazol-4-yl]quinazoline
CID 22031008
4-(5-Cyclopropylsulfonylthiophen-2-yl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]quinazoline
CID 22031083
6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-[4-(5-methylsulfonylthiophen-2-yl)piperazin-1-yl]quinazoline
CID 22031116
4-(5-Methylsulfonylthiophen-2-yl)-6-[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]quinazoline
CID 22031240
4-(5-Methylsulfanylthiophen-2-yl)-6-[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]quinazoline
CID 22031316
4-(5-Cyclopropylsulfonylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline
CID 22031442
4-(5-methylsulfonyl 2-thienyl)-6-(3-trifluoromethyl-1-trityl-1H-4-pyrazolyl)qui noline
CID 22031472
6-[3-(4-Fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline
CID 22031476
6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]quinazoline
CID 22031484
4-(4-Fluorophenyl)-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]quinazoline
CID 22031504

Frequently Asked Questions

What is the IUPAC name of 5-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]thiophene-2-sulfonic acid?
The IUPAC name of 5-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]thiophene-2-sulfonic acid (CID 22031019) is 5-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]thiophene-2-sulfonic acid.
What is the SMILES notation for 5-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]thiophene-2-sulfonic acid?
The canonical SMILES for 5-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]thiophene-2-sulfonic acid is O=S(=O)(O)c1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1.
What is the InChIKey of 5-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]thiophene-2-sulfonic acid?
The InChIKey is FHPFSTAZGOODJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27FN4O3S2/c41-32-19-16-27(17-20-32)38-34(28-18-21-35-33(24-28)39(43-26-42-35)36-22-23-37(49-36)50(46,47)48)25-45(44-38)40(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-26H,(H,46,47,48).
What are the key properties of 5-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]thiophene-2-sulfonic acid?
5-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]thiophene-2-sulfonic acid has a molecular weight of 694.81 g/mol, XLogP of 9.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]thiophene-2-sulfonic acid is sourced from PubChem (CID 22031019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).