ethyl 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylate

C26H30F3N3O4S — CID 10768727

IUPACethyl 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylate
SMILESCCCn1nc(C(C)C)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C26H30F3N3O4S/c1-5-15-32-22(23(25(33)36-6-2)24(30-32)17(3)4)16-18-11-13-19(14-12-18)20-9-7-8-10-21(20)31-37(34,35)26(27,28)29/h7-14,17,31H,5-6,15-16H2,1-4H3
InChIKeyYNQXQWPIFGBTDE-UHFFFAOYSA-N
MW537.60 g/mol
LogP6.11
Rot. Bonds10

About ethyl 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylate

ethyl 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylate (PubChem CID 10768727) has the molecular formula C26H30F3N3O4S and a molecular weight of 537.60 g/mol. Its IUPAC name is ethyl 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylate
PubChem CID10768727
Molecular FormulaC26H30F3N3O4S
Molecular Weight537.60 g/mol
Exact Mass537.19
IUPAC Nameethyl 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylate
SMILESCCCn1nc(C(C)C)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C26H30F3N3O4S/c1-5-15-32-22(23(25(33)36-6-2)24(30-32)17(3)4)16-18-11-13-19(14-12-18)20-9-7-8-10-21(20)31-37(34,35)26(27,28)29/h7-14,17,31H,5-6,15-16H2,1-4H3
InChIKeyYNQXQWPIFGBTDE-UHFFFAOYSA-N
XLogP6.11
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylate (CID 10768727) is ethyl 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylate is CCCn1nc(C(C)C)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylate?
The InChIKey is YNQXQWPIFGBTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O4S/c1-5-15-32-22(23(25(33)36-6-2)24(30-32)17(3)4)16-18-11-13-19(14-12-18)20-9-7-8-10-21(20)31-37(34,35)26(27,28)29/h7-14,17,31H,5-6,15-16H2,1-4H3.
What are the key properties of ethyl 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylate?
ethyl 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylate has a molecular weight of 537.60 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 10768727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).