ethyl 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C17H14F3N3O2S — CID 1482614

IUPACethyl 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccc(C)cc3)cs2)c1C(F)(F)F
InChIInChI=1S/C17H14F3N3O2S/c1-3-25-15(24)12-8-21-23(14(12)17(18,19)20)16-22-13(9-26-16)11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3
InChIKeyBPRVRGSZIRVGIP-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.50
Rot. Bonds4

About ethyl 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 1482614) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is ethyl 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID1482614
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Nameethyl 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccc(C)cc3)cs2)c1C(F)(F)F
InChIInChI=1S/C17H14F3N3O2S/c1-3-25-15(24)12-8-21-23(14(12)17(18,19)20)16-22-13(9-26-16)11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3
InChIKeyBPRVRGSZIRVGIP-UHFFFAOYSA-N
XLogP4.50
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1472670
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1482625
1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1482626
1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1488490
1-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1491790
5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylic Acid
CID 10269473
methyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxylate
CID 850531
ethyl 1-(4-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 985655
ethyl 1-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1472667
ethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1472845
methyl 5-amino-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate
CID 3768908
1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1486736

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 1482614) is ethyl 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(-c3ccc(C)cc3)cs2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is BPRVRGSZIRVGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c1-3-25-15(24)12-8-21-23(14(12)17(18,19)20)16-22-13(9-26-16)11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 1482614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).