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

C42H29F3N4O2S2 — CID 22031240

IUPAC4-(5-methylsulfonylthiophen-2-yl)-6-[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]quinazoline
SMILESCS(=O)(=O)c1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(C(F)(F)F)cc4)cc23)s1
InChIInChI=1S/C42H29F3N4O2S2/c1-53(50,51)38-24-23-37(52-38)40-34-25-29(19-22-36(34)46-27-47-40)35-26-49(48-39(35)28-17-20-33(21-18-28)42(43,44)45)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
InChIKeyOCPKMVXKYNZODS-UHFFFAOYSA-N
MW742.85 g/mol
LogP10.15
Rot. Bonds8

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

4-(5-methylsulfonylthiophen-2-yl)-6-[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]quinazoline (PubChem CID 22031240) has the molecular formula C42H29F3N4O2S2 and a molecular weight of 742.85 g/mol. Its IUPAC name is 4-(5-methylsulfonylthiophen-2-yl)-6-[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]quinazoline.

Molecular Properties

Compound Name4-(5-methylsulfonylthiophen-2-yl)-6-[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]quinazoline
PubChem CID22031240
Molecular FormulaC42H29F3N4O2S2
Molecular Weight742.85 g/mol
Exact Mass742.17
IUPAC Name4-(5-methylsulfonylthiophen-2-yl)-6-[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]quinazoline
SMILESCS(=O)(=O)c1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(C(F)(F)F)cc4)cc23)s1
InChIInChI=1S/C42H29F3N4O2S2/c1-53(50,51)38-24-23-37(52-38)40-34-25-29(19-22-36(34)46-27-47-40)35-26-49(48-39(35)28-17-20-33(21-18-28)42(43,44)45)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
InChIKeyOCPKMVXKYNZODS-UHFFFAOYSA-N
XLogP10.15
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.85
LogP ≤ 510.15
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 4-(5-methylsulfonylthiophen-2-yl)-6-[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]quinazoline?
The IUPAC name of 4-(5-methylsulfonylthiophen-2-yl)-6-[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]quinazoline (CID 22031240) is 4-(5-methylsulfonylthiophen-2-yl)-6-[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]quinazoline.
What is the SMILES notation for 4-(5-methylsulfonylthiophen-2-yl)-6-[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]quinazoline?
The canonical SMILES for 4-(5-methylsulfonylthiophen-2-yl)-6-[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]quinazoline is CS(=O)(=O)c1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(C(F)(F)F)cc4)cc23)s1.
What is the InChIKey of 4-(5-methylsulfonylthiophen-2-yl)-6-[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]quinazoline?
The InChIKey is OCPKMVXKYNZODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29F3N4O2S2/c1-53(50,51)38-24-23-37(52-38)40-34-25-29(19-22-36(34)46-27-47-40)35-26-49(48-39(35)28-17-20-33(21-18-28)42(43,44)45)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 4-(5-methylsulfonylthiophen-2-yl)-6-[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]quinazoline?
4-(5-methylsulfonylthiophen-2-yl)-6-[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]quinazoline has a molecular weight of 742.85 g/mol, XLogP of 10.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylsulfonylthiophen-2-yl)-6-[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]quinazoline is sourced from PubChem (CID 22031240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).