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

C24H26F3N3O4S — CID 10529671

IUPAC3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCCCn1nc(C(C)C)c(C(=O)O)c1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H26F3N3O4S/c1-4-13-30-20(21(23(31)32)22(28-30)15(2)3)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)29-35(33,34)24(25,26)27/h5-12,15,29H,4,13-14H2,1-3H3,(H,31,32)
InChIKeyBARKOWFBIDDPTB-UHFFFAOYSA-N
MW509.55 g/mol
LogP5.63
Rot. Bonds9

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

3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 10529671) has the molecular formula C24H26F3N3O4S and a molecular weight of 509.55 g/mol. Its IUPAC name is 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
PubChem CID10529671
Molecular FormulaC24H26F3N3O4S
Molecular Weight509.55 g/mol
Exact Mass509.16
IUPAC Name3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCCCn1nc(C(C)C)c(C(=O)O)c1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H26F3N3O4S/c1-4-13-30-20(21(23(31)32)22(28-30)15(2)3)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)29-35(33,34)24(25,26)27/h5-12,15,29H,4,13-14H2,1-3H3,(H,31,32)
InChIKeyBARKOWFBIDDPTB-UHFFFAOYSA-N
XLogP5.63
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid (CID 10529671) is 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid is CCCn1nc(C(C)C)c(C(=O)O)c1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is BARKOWFBIDDPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O4S/c1-4-13-30-20(21(23(31)32)22(28-30)15(2)3)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)29-35(33,34)24(25,26)27/h5-12,15,29H,4,13-14H2,1-3H3,(H,31,32).
What are the key properties of 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 509.55 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 10529671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).