methyl 1-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-2-yl]pyrazole-5-carboxylate

C13H14F3N3O2S — CID 122527887

IUPACmethyl 1-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-2-yl]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(-c2nc(C(C)(C)C(F)(F)F)cs2)cnn1C
InChIInChI=1S/C13H14F3N3O2S/c1-12(2,13(14,15)16)8-6-22-10(18-8)7-5-17-19(3)9(7)11(20)21-4/h5-6H,1-4H3
InChIKeyKRDDQJVILFFQII-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.17
Rot. Bonds3

About methyl 1-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-2-yl]pyrazole-5-carboxylate

methyl 1-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-2-yl]pyrazole-5-carboxylate (PubChem CID 122527887) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl 1-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-2-yl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-2-yl]pyrazole-5-carboxylate
PubChem CID122527887
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC Namemethyl 1-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-2-yl]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(-c2nc(C(C)(C)C(F)(F)F)cs2)cnn1C
InChIInChI=1S/C13H14F3N3O2S/c1-12(2,13(14,15)16)8-6-22-10(18-8)7-5-17-19(3)9(7)11(20)21-4/h5-6H,1-4H3
InChIKeyKRDDQJVILFFQII-UHFFFAOYSA-N
XLogP3.17
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-2-yl]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-2-yl]pyrazole-5-carboxylate (CID 122527887) is methyl 1-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-2-yl]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-2-yl]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-2-yl]pyrazole-5-carboxylate is COC(=O)c1c(-c2nc(C(C)(C)C(F)(F)F)cs2)cnn1C.
What is the InChIKey of methyl 1-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-2-yl]pyrazole-5-carboxylate?
The InChIKey is KRDDQJVILFFQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c1-12(2,13(14,15)16)8-6-22-10(18-8)7-5-17-19(3)9(7)11(20)21-4/h5-6H,1-4H3.
What are the key properties of methyl 1-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-2-yl]pyrazole-5-carboxylate?
methyl 1-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-2-yl]pyrazole-5-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-2-yl]pyrazole-5-carboxylate is sourced from PubChem (CID 122527887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).