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

C17H12F5N5O4 — CID 19455763

IUPACN-(4-methoxy-2-nitrophenyl)-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3nc(C)cc(C(F)(F)C(F)(F)F)n3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12F5N5O4/c1-8-5-13(16(18,19)17(20,21)22)26-14(23-8)7-11(25-26)15(28)24-10-4-3-9(31-2)6-12(10)27(29)30/h3-7H,1-2H3,(H,24,28)
InChIKeyXJCLKCXRCHSUDJ-UHFFFAOYSA-N
MW445.30 g/mol
LogP3.86
Rot. Bonds5

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

N-(4-methoxy-2-nitrophenyl)-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19455763) has the molecular formula C17H12F5N5O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19455763
Molecular FormulaC17H12F5N5O4
Molecular Weight445.30 g/mol
Exact Mass445.08
IUPAC NameN-(4-methoxy-2-nitrophenyl)-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3nc(C)cc(C(F)(F)C(F)(F)F)n3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12F5N5O4/c1-8-5-13(16(18,19)17(20,21)22)26-14(23-8)7-11(25-26)15(28)24-10-4-3-9(31-2)6-12(10)27(29)30/h3-7H,1-2H3,(H,24,28)
InChIKeyXJCLKCXRCHSUDJ-UHFFFAOYSA-N
XLogP3.86
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 53.86
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze N-(4-methoxy-2-nitrophenyl)-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)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

7-[chloro(difluoro)methyl]-N-(4-ethoxy-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458023
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455854
7-[chloro(difluoro)methyl]-N-(4-chloro-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19457988
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455847
7-[chloro(difluoro)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458118
2-N,6-N-bis(4-methoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 3620305
5-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455850
7-[chloro(difluoro)methyl]-N-[4-(difluoromethoxy)-2-methylphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458101
7-[chloro(difluoro)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458157
1-ethyl-N-(4-methoxy-2-nitrophenyl)pyrazole-3-carboxamide
CID 19262186
6-bromo-N-(4-methoxy-2-nitrophenyl)pyridine-2-carboxamide
CID 103889560
5-(furan-2-yl)-N-(4-methoxy-2-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1165005

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19455763) is N-(4-methoxy-2-nitrophenyl)-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(NC(=O)c2cc3nc(C)cc(C(F)(F)C(F)(F)F)n3n2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is XJCLKCXRCHSUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5N5O4/c1-8-5-13(16(18,19)17(20,21)22)26-14(23-8)7-11(25-26)15(28)24-10-4-3-9(31-2)6-12(10)27(29)30/h3-7H,1-2H3,(H,24,28).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(4-methoxy-2-nitrophenyl)-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 445.30 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19455763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).