3-butyl-4-[[4-[2-(pyrimidin-2-ylsulfamoyl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid

C32H28F3N5O4S — CID 67869729

IUPAC3-butyl-4-[[4-[2-(pyrimidin-2-ylsulfamoyl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
SMILESCCCCc1nn(-c2ccccc2C(F)(F)F)c(C(=O)O)c1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C32H28F3N5O4S/c1-2-3-11-26-24(29(30(41)42)40(38-26)27-12-6-5-10-25(27)32(33,34)35)20-21-14-16-22(17-15-21)23-9-4-7-13-28(23)45(43,44)39-31-36-18-8-19-37-31/h4-10,12-19H,2-3,11,20H2,1H3,(H,41,42)(H,36,37,39)
InChIKeyOEACHCMDBVTQNK-UHFFFAOYSA-N
MW635.67 g/mol
LogP6.78
Rot. Bonds11

About 3-butyl-4-[[4-[2-(pyrimidin-2-ylsulfamoyl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid

3-butyl-4-[[4-[2-(pyrimidin-2-ylsulfamoyl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid (PubChem CID 67869729) has the molecular formula C32H28F3N5O4S and a molecular weight of 635.67 g/mol. Its IUPAC name is 3-butyl-4-[[4-[2-(pyrimidin-2-ylsulfamoyl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-butyl-4-[[4-[2-(pyrimidin-2-ylsulfamoyl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
PubChem CID67869729
Molecular FormulaC32H28F3N5O4S
Molecular Weight635.67 g/mol
Exact Mass635.18
IUPAC Name3-butyl-4-[[4-[2-(pyrimidin-2-ylsulfamoyl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
SMILESCCCCc1nn(-c2ccccc2C(F)(F)F)c(C(=O)O)c1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C32H28F3N5O4S/c1-2-3-11-26-24(29(30(41)42)40(38-26)27-12-6-5-10-25(27)32(33,34)35)20-21-14-16-22(17-15-21)23-9-4-7-13-28(23)45(43,44)39-31-36-18-8-19-37-31/h4-10,12-19H,2-3,11,20H2,1H3,(H,41,42)(H,36,37,39)
InChIKeyOEACHCMDBVTQNK-UHFFFAOYSA-N
XLogP6.78
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.67
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-[[4-[2-(pyrimidin-2-ylsulfamoyl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-butyl-4-[[4-[2-(pyrimidin-2-ylsulfamoyl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid (CID 67869729) is 3-butyl-4-[[4-[2-(pyrimidin-2-ylsulfamoyl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-butyl-4-[[4-[2-(pyrimidin-2-ylsulfamoyl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-butyl-4-[[4-[2-(pyrimidin-2-ylsulfamoyl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid is CCCCc1nn(-c2ccccc2C(F)(F)F)c(C(=O)O)c1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 3-butyl-4-[[4-[2-(pyrimidin-2-ylsulfamoyl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
The InChIKey is OEACHCMDBVTQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O4S/c1-2-3-11-26-24(29(30(41)42)40(38-26)27-12-6-5-10-25(27)32(33,34)35)20-21-14-16-22(17-15-21)23-9-4-7-13-28(23)45(43,44)39-31-36-18-8-19-37-31/h4-10,12-19H,2-3,11,20H2,1H3,(H,41,42)(H,36,37,39).
What are the key properties of 3-butyl-4-[[4-[2-(pyrimidin-2-ylsulfamoyl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
3-butyl-4-[[4-[2-(pyrimidin-2-ylsulfamoyl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid has a molecular weight of 635.67 g/mol, XLogP of 6.78, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-[[4-[2-(pyrimidin-2-ylsulfamoyl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 67869729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).