4-(4-fluorophenyl)-6-[3-(4-methylsulfonylphenyl)-1-tritylpyrazol-4-yl]quinazoline

C43H31FN4O2S — CID 22031008

IUPAC4-(4-fluorophenyl)-6-[3-(4-methylsulfonylphenyl)-1-tritylpyrazol-4-yl]quinazoline
SMILESCS(=O)(=O)c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncnc(-c4ccc(F)cc4)c3c2)cc1
InChIInChI=1S/C43H31FN4O2S/c1-51(49,50)37-24-19-31(20-25-37)42-39(32-21-26-40-38(27-32)41(46-29-45-40)30-17-22-36(44)23-18-30)28-48(47-42)43(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35/h2-29H,1H3
InChIKeyZXWNMJLYZGXMKF-UHFFFAOYSA-N
MW686.81 g/mol
LogP9.21
Rot. Bonds8

About 4-(4-fluorophenyl)-6-[3-(4-methylsulfonylphenyl)-1-tritylpyrazol-4-yl]quinazoline

4-(4-fluorophenyl)-6-[3-(4-methylsulfonylphenyl)-1-tritylpyrazol-4-yl]quinazoline (PubChem CID 22031008) has the molecular formula C43H31FN4O2S and a molecular weight of 686.81 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-[3-(4-methylsulfonylphenyl)-1-tritylpyrazol-4-yl]quinazoline.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6-[3-(4-methylsulfonylphenyl)-1-tritylpyrazol-4-yl]quinazoline
PubChem CID22031008
Molecular FormulaC43H31FN4O2S
Molecular Weight686.81 g/mol
Exact Mass686.22
IUPAC Name4-(4-fluorophenyl)-6-[3-(4-methylsulfonylphenyl)-1-tritylpyrazol-4-yl]quinazoline
SMILESCS(=O)(=O)c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncnc(-c4ccc(F)cc4)c3c2)cc1
InChIInChI=1S/C43H31FN4O2S/c1-51(49,50)37-24-19-31(20-25-37)42-39(32-21-26-40-38(27-32)41(46-29-45-40)30-17-22-36(44)23-18-30)28-48(47-42)43(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35/h2-29H,1H3
InChIKeyZXWNMJLYZGXMKF-UHFFFAOYSA-N
XLogP9.21
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-(4-fluorophenyl)-6-[3-(4-methylsulfonylphenyl)-1-tritylpyrazol-4-yl]quinazoline?
The IUPAC name of 4-(4-fluorophenyl)-6-[3-(4-methylsulfonylphenyl)-1-tritylpyrazol-4-yl]quinazoline (CID 22031008) is 4-(4-fluorophenyl)-6-[3-(4-methylsulfonylphenyl)-1-tritylpyrazol-4-yl]quinazoline.
What is the SMILES notation for 4-(4-fluorophenyl)-6-[3-(4-methylsulfonylphenyl)-1-tritylpyrazol-4-yl]quinazoline?
The canonical SMILES for 4-(4-fluorophenyl)-6-[3-(4-methylsulfonylphenyl)-1-tritylpyrazol-4-yl]quinazoline is CS(=O)(=O)c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncnc(-c4ccc(F)cc4)c3c2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-6-[3-(4-methylsulfonylphenyl)-1-tritylpyrazol-4-yl]quinazoline?
The InChIKey is ZXWNMJLYZGXMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31FN4O2S/c1-51(49,50)37-24-19-31(20-25-37)42-39(32-21-26-40-38(27-32)41(46-29-45-40)30-17-22-36(44)23-18-30)28-48(47-42)43(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35/h2-29H,1H3.
What are the key properties of 4-(4-fluorophenyl)-6-[3-(4-methylsulfonylphenyl)-1-tritylpyrazol-4-yl]quinazoline?
4-(4-fluorophenyl)-6-[3-(4-methylsulfonylphenyl)-1-tritylpyrazol-4-yl]quinazoline has a molecular weight of 686.81 g/mol, XLogP of 9.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-6-[3-(4-methylsulfonylphenyl)-1-tritylpyrazol-4-yl]quinazoline is sourced from PubChem (CID 22031008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).