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

C17H13BrF3N5O4 — CID 19464044

IUPAC3-bromo-N-(4-ethoxy-2-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(C)nc3c2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13BrF3N5O4/c1-3-30-9-4-5-10(11(7-9)26(28)29)23-16(27)14-13(18)15-22-8(2)6-12(17(19,20)21)25(15)24-14/h4-7H,3H2,1-2H3,(H,23,27)
InChIKeyYFVRBIJAVGHLHM-UHFFFAOYSA-N
MW488.22 g/mol
LogP4.38
Rot. Bonds5

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

3-bromo-N-(4-ethoxy-2-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19464044) has the molecular formula C17H13BrF3N5O4 and a molecular weight of 488.22 g/mol. Its IUPAC name is 3-bromo-N-(4-ethoxy-2-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(4-ethoxy-2-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19464044
Molecular FormulaC17H13BrF3N5O4
Molecular Weight488.22 g/mol
Exact Mass487.01
IUPAC Name3-bromo-N-(4-ethoxy-2-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(C)nc3c2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13BrF3N5O4/c1-3-30-9-4-5-10(11(7-9)26(28)29)23-16(27)14-13(18)15-22-8(2)6-12(17(19,20)21)25(15)24-14/h4-7H,3H2,1-2H3,(H,23,27)
InChIKeyYFVRBIJAVGHLHM-UHFFFAOYSA-N
XLogP4.38
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.22
LogP ≤ 54.38
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-5-methyl-N-(2-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464104
3-bromo-N-(2-methoxy-4-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464027
3-bromo-5-methyl-N-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462350
7-[chloro(difluoro)methyl]-N-(4-ethoxy-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458023
5-cyclopropyl-N-(4-ethoxy-2-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19449664
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
3-bromo-N-(3-methoxyphenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462399
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 19532491
3-bromo-N-(3-hydroxyphenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464249
2-N,6-N-bis(4-ethoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 4079901
3-bromo-N-cyclohexyl-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464062
N-(1-benzyl-1,2,4-triazol-3-yl)-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464160

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-ethoxy-2-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-N-(4-ethoxy-2-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19464044) is 3-bromo-N-(4-ethoxy-2-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(4-ethoxy-2-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-N-(4-ethoxy-2-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCOc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(C)nc3c2Br)c([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-N-(4-ethoxy-2-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is YFVRBIJAVGHLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3N5O4/c1-3-30-9-4-5-10(11(7-9)26(28)29)23-16(27)14-13(18)15-22-8(2)6-12(17(19,20)21)25(15)24-14/h4-7H,3H2,1-2H3,(H,23,27).
What are the key properties of 3-bromo-N-(4-ethoxy-2-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-N-(4-ethoxy-2-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 488.22 g/mol, XLogP of 4.38, 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-ethoxy-2-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19464044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).