3-bromo-5-methyl-N-(2-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C15H9BrF3N5O3 — CID 19464104

IUPAC3-bromo-5-methyl-N-(2-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)n2nc(C(=O)Nc3ccccc3[N+](=O)[O-])c(Br)c2n1
InChIInChI=1S/C15H9BrF3N5O3/c1-7-6-10(15(17,18)19)23-13(20-7)11(16)12(22-23)14(25)21-8-4-2-3-5-9(8)24(26)27/h2-6H,1H3,(H,21,25)
InChIKeyHLTMTQSZUGQGOA-UHFFFAOYSA-N
MW444.17 g/mol
LogP3.98
Rot. Bonds3

About 3-bromo-5-methyl-N-(2-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-bromo-5-methyl-N-(2-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19464104) has the molecular formula C15H9BrF3N5O3 and a molecular weight of 444.17 g/mol. Its IUPAC name is 3-bromo-5-methyl-N-(2-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-5-methyl-N-(2-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19464104
Molecular FormulaC15H9BrF3N5O3
Molecular Weight444.17 g/mol
Exact Mass442.98
IUPAC Name3-bromo-5-methyl-N-(2-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)n2nc(C(=O)Nc3ccccc3[N+](=O)[O-])c(Br)c2n1
InChIInChI=1S/C15H9BrF3N5O3/c1-7-6-10(15(17,18)19)23-13(20-7)11(16)12(22-23)14(25)21-8-4-2-3-5-9(8)24(26)27/h2-6H,1H3,(H,21,25)
InChIKeyHLTMTQSZUGQGOA-UHFFFAOYSA-N
XLogP3.98
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.17
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(2-hydroxyphenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462348
3-bromo-N-(4-ethoxy-2-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464044
3-bromo-5-methyl-N-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462350
3-bromo-N-(2-methoxy-4-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464027
3-bromo-N-(3-hydroxyphenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464249
3-bromo-N-(3-methoxyphenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462399
N-(1-benzyl-1,2,4-triazol-3-yl)-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464160
3-bromo-5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462361
3-bromo-5-methyl-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464241
3-bromo-N-cyclohexyl-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464062
3-bromo-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464176
1,5-dimethyl-4-nitro-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19266528

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-N-(2-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-5-methyl-N-(2-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19464104) is 3-bromo-5-methyl-N-(2-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-5-methyl-N-(2-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-5-methyl-N-(2-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C(F)(F)F)n2nc(C(=O)Nc3ccccc3[N+](=O)[O-])c(Br)c2n1.
What is the InChIKey of 3-bromo-5-methyl-N-(2-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is HLTMTQSZUGQGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3N5O3/c1-7-6-10(15(17,18)19)23-13(20-7)11(16)12(22-23)14(25)21-8-4-2-3-5-9(8)24(26)27/h2-6H,1H3,(H,21,25).
What are the key properties of 3-bromo-5-methyl-N-(2-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-5-methyl-N-(2-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 444.17 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-N-(2-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19464104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).