3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H13BrClF3N4O3S — CID 1102003

IUPAC3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Br)c(OC)cc1Cl
InChIInChI=1S/C20H13BrClF3N4O3S/c1-31-12-7-10(13(32-2)6-9(12)22)27-19(30)17-16(21)18-26-11(14-4-3-5-33-14)8-15(20(23,24)25)29(18)28-17/h3-8H,1-2H3,(H,27,30)
InChIKeyYMJBKAHRYJQYLD-UHFFFAOYSA-N
MW561.77 g/mol
LogP6.16
Rot. Bonds5

About 3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1102003) has the molecular formula C20H13BrClF3N4O3S and a molecular weight of 561.77 g/mol. Its IUPAC name is 3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1102003
Molecular FormulaC20H13BrClF3N4O3S
Molecular Weight561.77 g/mol
Exact Mass559.95
IUPAC Name3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Br)c(OC)cc1Cl
InChIInChI=1S/C20H13BrClF3N4O3S/c1-31-12-7-10(13(32-2)6-9(12)22)27-19(30)17-16(21)18-26-11(14-4-3-5-33-14)8-15(20(23,24)25)29(18)28-17/h3-8H,1-2H3,(H,27,30)
InChIKeyYMJBKAHRYJQYLD-UHFFFAOYSA-N
XLogP6.16
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
CID 1101989
3-bromo-N-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1100815
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
3-bromo-5-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4624342
[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-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3107101
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-benzyl-3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4224666
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152330
N-(3-acetylphenyl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1232634

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1102003) is 3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1cc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Br)c(OC)cc1Cl.
What is the InChIKey of 3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is YMJBKAHRYJQYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClF3N4O3S/c1-31-12-7-10(13(32-2)6-9(12)22)27-19(30)17-16(21)18-26-11(14-4-3-5-33-14)8-15(20(23,24)25)29(18)28-17/h3-8H,1-2H3,(H,27,30).
What are the key properties of 3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 561.77 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1102003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).