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

C19H11BrFN5O3 — CID 17022131

IUPACN-(4-bromo-2-fluorophenyl)-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)c1cnn2c(-c3cccc([N+](=O)[O-])c3)ccnc12
InChIInChI=1S/C19H11BrFN5O3/c20-12-4-5-16(15(21)9-12)24-19(27)14-10-23-25-17(6-7-22-18(14)25)11-2-1-3-13(8-11)26(28)29/h1-10H,(H,24,27)
InChIKeyIXVXFOSEAPOJPL-UHFFFAOYSA-N
MW456.23 g/mol
LogP4.46
Rot. Bonds4

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

N-(4-bromo-2-fluorophenyl)-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 17022131) has the molecular formula C19H11BrFN5O3 and a molecular weight of 456.23 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID17022131
Molecular FormulaC19H11BrFN5O3
Molecular Weight456.23 g/mol
Exact Mass455.00
IUPAC NameN-(4-bromo-2-fluorophenyl)-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)c1cnn2c(-c3cccc([N+](=O)[O-])c3)ccnc12
InChIInChI=1S/C19H11BrFN5O3/c20-12-4-5-16(15(21)9-12)24-19(27)14-10-23-25-17(6-7-22-18(14)25)11-2-1-3-13(8-11)26(28)29/h1-10H,(H,24,27)
InChIKeyIXVXFOSEAPOJPL-UHFFFAOYSA-N
XLogP4.46
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.23
LogP ≤ 54.46
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

N-(2-hydroxy-5-nitrophenyl)-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19440566
N-(2,6-dibromo-4-nitrophenyl)-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19440379
7-(4-methylphenyl)-N-(2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19440483
N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4862897
N-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide
CID 3306901
2,4-dibromo-N-(2-fluoro-4-nitrophenyl)benzamide
CID 103886519
N-(2,6-dibromo-4-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416648
N-(5-carbamoyl-3-fluoro-2-methylphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55972126
N-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide
CID 4159361
N-(4-bromo-2-fluorophenyl)-2-(3-nitrophenoxy)acetamide
CID 7865411
N-(2-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416752
7-(3-methylphenyl)-N-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 24712200

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 17022131) is N-(4-bromo-2-fluorophenyl)-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1ccc(Br)cc1F)c1cnn2c(-c3cccc([N+](=O)[O-])c3)ccnc12.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IXVXFOSEAPOJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrFN5O3/c20-12-4-5-16(15(21)9-12)24-19(27)14-10-23-25-17(6-7-22-18(14)25)11-2-1-3-13(8-11)26(28)29/h1-10H,(H,24,27).
What are the key properties of N-(4-bromo-2-fluorophenyl)-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(4-bromo-2-fluorophenyl)-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 456.23 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 17022131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).