4,5-dibromo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiophene-2-carboxamide

C11H8Br2F3N3O2S — CID 19340762

IUPAC4,5-dibromo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H8Br2F3N3O2S/c12-7-1-8(22-9(7)13)10(20)18-6-2-17-19(3-6)5-21-4-11(14,15)16/h1-3H,4-5H2,(H,18,20)
InChIKeyQVNWFFYRNIFRHA-UHFFFAOYSA-N
MW463.07 g/mol
LogP4.26
Rot. Bonds5

About 4,5-dibromo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiophene-2-carboxamide

4,5-dibromo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiophene-2-carboxamide (PubChem CID 19340762) has the molecular formula C11H8Br2F3N3O2S and a molecular weight of 463.07 g/mol. Its IUPAC name is 4,5-dibromo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiophene-2-carboxamide
PubChem CID19340762
Molecular FormulaC11H8Br2F3N3O2S
Molecular Weight463.07 g/mol
Exact Mass460.87
IUPAC Name4,5-dibromo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H8Br2F3N3O2S/c12-7-1-8(22-9(7)13)10(20)18-6-2-17-19(3-6)5-21-4-11(14,15)16/h1-3H,4-5H2,(H,18,20)
InChIKeyQVNWFFYRNIFRHA-UHFFFAOYSA-N
XLogP4.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.07
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19340779
3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340739
3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340710
4,5-dibromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19395542
4,5-dibromo-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19397696
2-iodo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340670
4-chloro-1,5-dimethyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19266948
4-chloro-1,3-dimethyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-5-carboxamide
CID 19477131
1-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-4-carboxamide
CID 19474461
3-[3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19470410
4-chloro-1-ethyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-5-carboxamide
CID 19477423
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468641

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiophene-2-carboxamide (CID 19340762) is 4,5-dibromo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiophene-2-carboxamide is O=C(Nc1cnn(COCC(F)(F)F)c1)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiophene-2-carboxamide?
The InChIKey is QVNWFFYRNIFRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2F3N3O2S/c12-7-1-8(22-9(7)13)10(20)18-6-2-17-19(3-6)5-21-4-11(14,15)16/h1-3H,4-5H2,(H,18,20).
What are the key properties of 4,5-dibromo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiophene-2-carboxamide?
4,5-dibromo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiophene-2-carboxamide has a molecular weight of 463.07 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 19340762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).