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

C21H11ClF4N2O3S — CID 90466428

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid
SMILESCc1cc2c(s1)c(-c1ccc(C(=O)O)cc1F)nn2C(=O)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C21H11ClF4N2O3S/c1-9-7-15-18(32-9)17(11-6-5-10(20(30)31)8-14(11)23)27-28(15)19(29)16-12(21(24,25)26)3-2-4-13(16)22/h2-8H,1H3,(H,30,31)
InChIKeyRFXUXHZWOYBVRL-UHFFFAOYSA-N
MW482.84 g/mol
LogP6.27
Rot. Bonds3

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid (PubChem CID 90466428) has the molecular formula C21H11ClF4N2O3S and a molecular weight of 482.84 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid
PubChem CID90466428
Molecular FormulaC21H11ClF4N2O3S
Molecular Weight482.84 g/mol
Exact Mass482.01
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid
SMILESCc1cc2c(s1)c(-c1ccc(C(=O)O)cc1F)nn2C(=O)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C21H11ClF4N2O3S/c1-9-7-15-18(32-9)17(11-6-5-10(20(30)31)8-14(11)23)27-28(15)19(29)16-12(21(24,25)26)3-2-4-13(16)22/h2-8H,1H3,(H,30,31)
InChIKeyRFXUXHZWOYBVRL-UHFFFAOYSA-N
XLogP6.27
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.84
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
US10221142, Example 33A
CID 122458013
US10221142, Example 1B
CID 122458031
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
CID 86763278
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid (CID 90466428) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid is Cc1cc2c(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-methylthieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is RFXUXHZWOYBVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF4N2O3S/c1-9-7-15-18(32-9)17(11-6-5-10(20(30)31)8-14(11)23)27-28(15)19(29)16-12(21(24,25)26)3-2-4-13(16)22/h2-8H,1H3,(H,30,31).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 482.84 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 90466428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).