3-(difluoromethoxy)-4-[4-(difluoromethylsulfonyl)-3-methylphenyl]-1-tritylpyrazole

C31H24F4N2O3S — CID 172724808

IUPAC3-(difluoromethoxy)-4-[4-(difluoromethylsulfonyl)-3-methylphenyl]-1-tritylpyrazole
SMILESCc1cc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc2OC(F)F)ccc1S(=O)(=O)C(F)F
InChIInChI=1S/C31H24F4N2O3S/c1-21-19-22(17-18-27(21)41(38,39)30(34)35)26-20-37(36-28(26)40-29(32)33)31(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,29-30H,1H3
InChIKeyGZRUYPBSYDPTIP-UHFFFAOYSA-N
MW580.60 g/mol
LogP7.30
Rot. Bonds9

About 3-(difluoromethoxy)-4-[4-(difluoromethylsulfonyl)-3-methylphenyl]-1-tritylpyrazole

3-(difluoromethoxy)-4-[4-(difluoromethylsulfonyl)-3-methylphenyl]-1-tritylpyrazole (PubChem CID 172724808) has the molecular formula C31H24F4N2O3S and a molecular weight of 580.60 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-[4-(difluoromethylsulfonyl)-3-methylphenyl]-1-tritylpyrazole.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-[4-(difluoromethylsulfonyl)-3-methylphenyl]-1-tritylpyrazole
PubChem CID172724808
Molecular FormulaC31H24F4N2O3S
Molecular Weight580.60 g/mol
Exact Mass580.14
IUPAC Name3-(difluoromethoxy)-4-[4-(difluoromethylsulfonyl)-3-methylphenyl]-1-tritylpyrazole
SMILESCc1cc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc2OC(F)F)ccc1S(=O)(=O)C(F)F
InChIInChI=1S/C31H24F4N2O3S/c1-21-19-22(17-18-27(21)41(38,39)30(34)35)26-20-37(36-28(26)40-29(32)33)31(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,29-30H,1H3
InChIKeyGZRUYPBSYDPTIP-UHFFFAOYSA-N
XLogP7.30
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.60
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(difluoromethoxy)-4-[4-(difluoromethylsulfonyl)-3-methylphenyl]-1-tritylpyrazole?
The IUPAC name of 3-(difluoromethoxy)-4-[4-(difluoromethylsulfonyl)-3-methylphenyl]-1-tritylpyrazole (CID 172724808) is 3-(difluoromethoxy)-4-[4-(difluoromethylsulfonyl)-3-methylphenyl]-1-tritylpyrazole.
What is the SMILES notation for 3-(difluoromethoxy)-4-[4-(difluoromethylsulfonyl)-3-methylphenyl]-1-tritylpyrazole?
The canonical SMILES for 3-(difluoromethoxy)-4-[4-(difluoromethylsulfonyl)-3-methylphenyl]-1-tritylpyrazole is Cc1cc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc2OC(F)F)ccc1S(=O)(=O)C(F)F.
What is the InChIKey of 3-(difluoromethoxy)-4-[4-(difluoromethylsulfonyl)-3-methylphenyl]-1-tritylpyrazole?
The InChIKey is GZRUYPBSYDPTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F4N2O3S/c1-21-19-22(17-18-27(21)41(38,39)30(34)35)26-20-37(36-28(26)40-29(32)33)31(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,29-30H,1H3.
What are the key properties of 3-(difluoromethoxy)-4-[4-(difluoromethylsulfonyl)-3-methylphenyl]-1-tritylpyrazole?
3-(difluoromethoxy)-4-[4-(difluoromethylsulfonyl)-3-methylphenyl]-1-tritylpyrazole has a molecular weight of 580.60 g/mol, XLogP of 7.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-4-[4-(difluoromethylsulfonyl)-3-methylphenyl]-1-tritylpyrazole is sourced from PubChem (CID 172724808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).