4-(3-fluorophenyl)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid

C21H19F4N3O2S — CID 134564327

IUPAC4-(3-fluorophenyl)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
SMILESCc1nn(-c2nc(C3CCC(C(F)(F)F)CC3)cs2)c(C(=O)O)c1-c1cccc(F)c1
InChIInChI=1S/C21H19F4N3O2S/c1-11-17(13-3-2-4-15(22)9-13)18(19(29)30)28(27-11)20-26-16(10-31-20)12-5-7-14(8-6-12)21(23,24)25/h2-4,9-10,12,14H,5-8H2,1H3,(H,29,30)
InChIKeyMZHXONXWLYFZHN-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.98
Rot. Bonds4

About 4-(3-fluorophenyl)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid

4-(3-fluorophenyl)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid (PubChem CID 134564327) has the molecular formula C21H19F4N3O2S and a molecular weight of 453.46 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluorophenyl)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
PubChem CID134564327
Molecular FormulaC21H19F4N3O2S
Molecular Weight453.46 g/mol
Exact Mass453.11
IUPAC Name4-(3-fluorophenyl)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
SMILESCc1nn(-c2nc(C3CCC(C(F)(F)F)CC3)cs2)c(C(=O)O)c1-c1cccc(F)c1
InChIInChI=1S/C21H19F4N3O2S/c1-11-17(13-3-2-4-15(22)9-13)18(19(29)30)28(27-11)20-26-16(10-31-20)12-5-7-14(8-6-12)21(23,24)25/h2-4,9-10,12,14H,5-8H2,1H3,(H,29,30)
InChIKeyMZHXONXWLYFZHN-UHFFFAOYSA-N
XLogP5.98
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-fluorophenyl)-3-methyl-1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
CID 174987838
4-(3-fluorophenyl)-1-[5-[4-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid
CID 134564242
4-(3-fluorophenyl)-3-methyl-1-[4-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
CID 146249117
3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid
CID 63903085
2-[4-(3-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazole
CID 153278934
1-[4-[6-(3-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95819548
methyl 4-(3-fluorophenyl)-3-methyl-1-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylate
CID 134564317
1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-fluorophenyl)-3-methylpyrazole-5-carboxylic acid;methyl 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate
CID 134564278
5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 63355771
2-cyclopropyl-5-(3-fluorophenyl)-4-methyl-1,3-thiazole
CID 58245762
2-[[4-[[4-(3-fluorophenyl)-5-methyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 58433300
2-(N-ethyl-3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62765126

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid?
The IUPAC name of 4-(3-fluorophenyl)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid (CID 134564327) is 4-(3-fluorophenyl)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-(3-fluorophenyl)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid?
The canonical SMILES for 4-(3-fluorophenyl)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid is Cc1nn(-c2nc(C3CCC(C(F)(F)F)CC3)cs2)c(C(=O)O)c1-c1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenyl)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid?
The InChIKey is MZHXONXWLYFZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O2S/c1-11-17(13-3-2-4-15(22)9-13)18(19(29)30)28(27-11)20-26-16(10-31-20)12-5-7-14(8-6-12)21(23,24)25/h2-4,9-10,12,14H,5-8H2,1H3,(H,29,30).
What are the key properties of 4-(3-fluorophenyl)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid?
4-(3-fluorophenyl)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid has a molecular weight of 453.46 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 134564327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).