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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 53341228
CID 53341228
CID 67360461
CID 67360461
CID 155271479
CID 155271479
CID 165389664
CID 165389664
CID 21928724
CID 21928724
CID 21929509
CID 21929509
CID 101933825
CID 101933825
CID 169372650
CID 169372650
CID 169372829
CID 169372829

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).