3-bromo-N-(2-methoxy-4-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C16H11BrF3N5O4 — CID 19464027

IUPAC3-bromo-N-(2-methoxy-4-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1nn2c(C(F)(F)F)cc(C)nc2c1Br
InChIInChI=1S/C16H11BrF3N5O4/c1-7-5-11(16(18,19)20)24-14(21-7)12(17)13(23-24)15(26)22-9-4-3-8(25(27)28)6-10(9)29-2/h3-6H,1-2H3,(H,22,26)
InChIKeyIJOCLXGPBXHKET-UHFFFAOYSA-N
MW474.19 g/mol
LogP3.99
Rot. Bonds4

About 3-bromo-N-(2-methoxy-4-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-bromo-N-(2-methoxy-4-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19464027) has the molecular formula C16H11BrF3N5O4 and a molecular weight of 474.19 g/mol. Its IUPAC name is 3-bromo-N-(2-methoxy-4-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-methoxy-4-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19464027
Molecular FormulaC16H11BrF3N5O4
Molecular Weight474.19 g/mol
Exact Mass472.99
IUPAC Name3-bromo-N-(2-methoxy-4-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1nn2c(C(F)(F)F)cc(C)nc2c1Br
InChIInChI=1S/C16H11BrF3N5O4/c1-7-5-11(16(18,19)20)24-14(21-7)12(17)13(23-24)15(26)22-9-4-3-8(25(27)28)6-10(9)29-2/h3-6H,1-2H3,(H,22,26)
InChIKeyIJOCLXGPBXHKET-UHFFFAOYSA-N
XLogP3.99
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.19
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-5-methyl-N-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462350
3-bromo-N-(4-ethoxy-2-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464044
3-bromo-N-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1100815
3-bromo-N-(2-hydroxyphenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462348
3-bromo-5-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4624342
3-bromo-N-(3-methoxyphenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462399
3-bromo-N-(3-hydroxyphenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464249
3-bromo-N-[1-(2,5-dimethoxyphenyl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464098
3-bromo-N-cyclohexyl-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464062
N-(2-methoxy-4-nitrophenyl)-4,6-dimethylpyridine-2-carboxamide
CID 19224349
3-chloro-N-(2-chloro-4-nitrophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3124916
4-bromo-N-(2-methoxy-4-nitrophenyl)benzamide
CID 5234028

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-methoxy-4-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-N-(2-methoxy-4-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19464027) is 3-bromo-N-(2-methoxy-4-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-methoxy-4-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-N-(2-methoxy-4-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1cc([N+](=O)[O-])ccc1NC(=O)c1nn2c(C(F)(F)F)cc(C)nc2c1Br.
What is the InChIKey of 3-bromo-N-(2-methoxy-4-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is IJOCLXGPBXHKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N5O4/c1-7-5-11(16(18,19)20)24-14(21-7)12(17)13(23-24)15(26)22-9-4-3-8(25(27)28)6-10(9)29-2/h3-6H,1-2H3,(H,22,26).
What are the key properties of 3-bromo-N-(2-methoxy-4-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-N-(2-methoxy-4-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 474.19 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-methoxy-4-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19464027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).