methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate

C20H12BrF3N4O3S — CID 1101989

IUPACmethyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br
InChIInChI=1S/C20H12BrF3N4O3S/c1-31-19(30)10-5-2-3-6-11(10)26-18(29)16-15(21)17-25-12(13-7-4-8-32-13)9-14(20(22,23)24)28(17)27-16/h2-9H,1H3,(H,26,29)
InChIKeySXCLIBLUARTCIE-UHFFFAOYSA-N
MW525.31 g/mol
LogP5.28
Rot. Bonds4

About methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate

methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (PubChem CID 1101989) has the molecular formula C20H12BrF3N4O3S and a molecular weight of 525.31 g/mol. Its IUPAC name is methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
PubChem CID1101989
Molecular FormulaC20H12BrF3N4O3S
Molecular Weight525.31 g/mol
Exact Mass523.98
IUPAC Namemethyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br
InChIInChI=1S/C20H12BrF3N4O3S/c1-31-19(30)10-5-2-3-6-11(10)26-18(29)16-15(21)17-25-12(13-7-4-8-32-13)9-14(20(22,23)24)28(17)27-16/h2-9H,1H3,(H,26,29)
InChIKeySXCLIBLUARTCIE-UHFFFAOYSA-N
XLogP5.28
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.31
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1102003
methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3123121
N-benzyl-3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4224666
[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 5008831
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1221240
3-bromo-N-(2-hydroxyphenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462348
3-bromo-N-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1100815
N-(4-acetylphenyl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1103667
3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3108956
N-(2-benzoyl-4-chlorophenyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4040982
N-(3-acetylphenyl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1232634
[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone
CID 11190973

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (CID 1101989) is methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br.
What is the InChIKey of methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The InChIKey is SXCLIBLUARTCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrF3N4O3S/c1-31-19(30)10-5-2-3-6-11(10)26-18(29)16-15(21)17-25-12(13-7-4-8-32-13)9-14(20(22,23)24)28(17)27-16/h2-9H,1H3,(H,26,29).
What are the key properties of methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate has a molecular weight of 525.31 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 1101989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).