methyl 4-[5-bromo-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate

C10H8BrF2N3O2S — CID 90383233

IUPACmethyl 4-[5-bromo-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(-c2nc(C(F)F)c(Br)s2)cnn1C
InChIInChI=1S/C10H8BrF2N3O2S/c1-16-6(10(17)18-2)4(3-14-16)9-15-5(8(12)13)7(11)19-9/h3,8H,1-2H3
InChIKeyRVGATJWECJMBQI-UHFFFAOYSA-N
MW352.16 g/mol
LogP3.03
Rot. Bonds3

About methyl 4-[5-bromo-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate

methyl 4-[5-bromo-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate (PubChem CID 90383233) has the molecular formula C10H8BrF2N3O2S and a molecular weight of 352.16 g/mol. Its IUPAC name is methyl 4-[5-bromo-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-bromo-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate
PubChem CID90383233
Molecular FormulaC10H8BrF2N3O2S
Molecular Weight352.16 g/mol
Exact Mass350.95
IUPAC Namemethyl 4-[5-bromo-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(-c2nc(C(F)F)c(Br)s2)cnn1C
InChIInChI=1S/C10H8BrF2N3O2S/c1-16-6(10(17)18-2)4(3-14-16)9-15-5(8(12)13)7(11)19-9/h3,8H,1-2H3
InChIKeyRVGATJWECJMBQI-UHFFFAOYSA-N
XLogP3.03
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.16
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-bromo-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[5-bromo-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate (CID 90383233) is methyl 4-[5-bromo-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[5-bromo-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[5-bromo-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate is COC(=O)c1c(-c2nc(C(F)F)c(Br)s2)cnn1C.
What is the InChIKey of methyl 4-[5-bromo-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate?
The InChIKey is RVGATJWECJMBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2N3O2S/c1-16-6(10(17)18-2)4(3-14-16)9-15-5(8(12)13)7(11)19-9/h3,8H,1-2H3.
What are the key properties of methyl 4-[5-bromo-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate?
methyl 4-[5-bromo-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate has a molecular weight of 352.16 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-bromo-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 90383233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).