4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid

C23H14ClF4N3O4S — CID 90466144

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid
SMILESCN(C)C(=O)c1cc2c(s1)c(-c1ccc(C(=O)O)cc1F)nn2C(=O)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C23H14ClF4N3O4S/c1-30(2)20(32)16-9-15-19(36-16)18(11-7-6-10(22(34)35)8-14(11)25)29-31(15)21(33)17-12(23(26,27)28)4-3-5-13(17)24/h3-9H,1-2H3,(H,34,35)
InChIKeyYWXAAOLGLJBCMN-UHFFFAOYSA-N
MW539.89 g/mol
LogP5.66
Rot. Bonds4

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid (PubChem CID 90466144) has the molecular formula C23H14ClF4N3O4S and a molecular weight of 539.89 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid
PubChem CID90466144
Molecular FormulaC23H14ClF4N3O4S
Molecular Weight539.89 g/mol
Exact Mass539.03
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid
SMILESCN(C)C(=O)c1cc2c(s1)c(-c1ccc(C(=O)O)cc1F)nn2C(=O)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C23H14ClF4N3O4S/c1-30(2)20(32)16-9-15-19(36-16)18(11-7-6-10(22(34)35)8-14(11)25)29-31(15)21(33)17-12(23(26,27)28)4-3-5-13(17)24/h3-9H,1-2H3,(H,34,35)
InChIKeyYWXAAOLGLJBCMN-UHFFFAOYSA-N
XLogP5.66
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.89
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[2,6-Bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid
CID 90466288
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
CID 86763278
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid
CID 90466428
4-[1-(2,6-Dichlorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid
CID 90466581
4-[1-(2-Chloro-6-methylbenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
CID 90466722
4-[1-(2-Bromo-6-chlorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
CID 90466723
3-Fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
CID 90466724
2-Fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
CID 177371109
4-[5-(Dimethylcarbamoyl)-1-[2-fluoro-6-(trifluoromethyl)benzoyl]thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid
CID 177371110
US10196354, Example 22C
CID 118274978
US10196354, Example 23F
CID 118274982
4-[4-[2-Chloro-6-(trifluoromethyl)benzoyl]-2-(dimethylcarbamoyl)thieno[3,2-b]pyrrol-6-yl]-3-fluorobenzoic acid
CID 90466140

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid (CID 90466144) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid is CN(C)C(=O)c1cc2c(s1)c(-c1ccc(C(=O)O)cc1F)nn2C(=O)c1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is YWXAAOLGLJBCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF4N3O4S/c1-30(2)20(32)16-9-15-19(36-16)18(11-7-6-10(22(34)35)8-14(11)25)29-31(15)21(33)17-12(23(26,27)28)4-3-5-13(17)24/h3-9H,1-2H3,(H,34,35).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 539.89 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 90466144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).