1-[[5-methyl-2-[3-[2-(N-methylanilino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid

C25H23F3N4O3S — CID 58127556

IUPAC1-[[5-methyl-2-[3-[2-(N-methylanilino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1sc(-c2cc(OCCN(C)c3ccccc3)cc(C(F)(F)F)c2)nc1Cn1cc(C(=O)O)cn1
InChIInChI=1S/C25H23F3N4O3S/c1-16-22(15-32-14-18(13-29-32)24(33)34)30-23(36-16)17-10-19(25(26,27)28)12-21(11-17)35-9-8-31(2)20-6-4-3-5-7-20/h3-7,10-14H,8-9,15H2,1-2H3,(H,33,34)
InChIKeyRLKBPXGTVSNZRQ-UHFFFAOYSA-N
MW516.55 g/mol
LogP5.60
Rot. Bonds9

About 1-[[5-methyl-2-[3-[2-(N-methylanilino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid

1-[[5-methyl-2-[3-[2-(N-methylanilino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 58127556) has the molecular formula C25H23F3N4O3S and a molecular weight of 516.55 g/mol. Its IUPAC name is 1-[[5-methyl-2-[3-[2-(N-methylanilino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[5-methyl-2-[3-[2-(N-methylanilino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID58127556
Molecular FormulaC25H23F3N4O3S
Molecular Weight516.55 g/mol
Exact Mass516.14
IUPAC Name1-[[5-methyl-2-[3-[2-(N-methylanilino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1sc(-c2cc(OCCN(C)c3ccccc3)cc(C(F)(F)F)c2)nc1Cn1cc(C(=O)O)cn1
InChIInChI=1S/C25H23F3N4O3S/c1-16-22(15-32-14-18(13-29-32)24(33)34)30-23(36-16)17-10-19(25(26,27)28)12-21(11-17)35-9-8-31(2)20-6-4-3-5-7-20/h3-7,10-14H,8-9,15H2,1-2H3,(H,33,34)
InChIKeyRLKBPXGTVSNZRQ-UHFFFAOYSA-N
XLogP5.60
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-2-[3-[2-(N-methylanilino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[5-methyl-2-[3-[2-(N-methylanilino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid (CID 58127556) is 1-[[5-methyl-2-[3-[2-(N-methylanilino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[5-methyl-2-[3-[2-(N-methylanilino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[5-methyl-2-[3-[2-(N-methylanilino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid is Cc1sc(-c2cc(OCCN(C)c3ccccc3)cc(C(F)(F)F)c2)nc1Cn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[[5-methyl-2-[3-[2-(N-methylanilino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is RLKBPXGTVSNZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3S/c1-16-22(15-32-14-18(13-29-32)24(33)34)30-23(36-16)17-10-19(25(26,27)28)12-21(11-17)35-9-8-31(2)20-6-4-3-5-7-20/h3-7,10-14H,8-9,15H2,1-2H3,(H,33,34).
What are the key properties of 1-[[5-methyl-2-[3-[2-(N-methylanilino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
1-[[5-methyl-2-[3-[2-(N-methylanilino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 516.55 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-2-[3-[2-(N-methylanilino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58127556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).