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

C43H31FN4S — CID 22031504

IUPAC4-(4-fluorophenyl)-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]quinazoline
SMILESCSc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncnc(-c4ccc(F)cc4)c3c2)cc1
InChIInChI=1S/C43H31FN4S/c1-49-37-24-19-31(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
InChIKeyZQIQQJOYOVIDLE-UHFFFAOYSA-N
MW654.81 g/mol
LogP10.53
Rot. Bonds8

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

4-(4-fluorophenyl)-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]quinazoline (PubChem CID 22031504) has the molecular formula C43H31FN4S and a molecular weight of 654.81 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]quinazoline.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]quinazoline
PubChem CID22031504
Molecular FormulaC43H31FN4S
Molecular Weight654.81 g/mol
Exact Mass654.23
IUPAC Name4-(4-fluorophenyl)-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]quinazoline
SMILESCSc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncnc(-c4ccc(F)cc4)c3c2)cc1
InChIInChI=1S/C43H31FN4S/c1-49-37-24-19-31(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
InChIKeyZQIQQJOYOVIDLE-UHFFFAOYSA-N
XLogP10.53
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-fluorophenyl)-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]quinazoline?
The IUPAC name of 4-(4-fluorophenyl)-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]quinazoline (CID 22031504) is 4-(4-fluorophenyl)-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]quinazoline.
What is the SMILES notation for 4-(4-fluorophenyl)-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]quinazoline?
The canonical SMILES for 4-(4-fluorophenyl)-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]quinazoline is CSc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncnc(-c4ccc(F)cc4)c3c2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]quinazoline?
The InChIKey is ZQIQQJOYOVIDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31FN4S/c1-49-37-24-19-31(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-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]quinazoline?
4-(4-fluorophenyl)-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]quinazoline has a molecular weight of 654.81 g/mol, XLogP of 10.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]quinazoline is sourced from PubChem (CID 22031504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).