7-[chloro(difluoro)methyl]-N-(4-ethoxy-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

C17H14ClF2N5O4 — CID 19458023

IUPAC7-[chloro(difluoro)methyl]-N-(4-ethoxy-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc3nc(C)cc(C(F)(F)Cl)n3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClF2N5O4/c1-3-29-10-4-5-11(13(7-10)25(27)28)22-16(26)12-8-15-21-9(2)6-14(17(18,19)20)24(15)23-12/h4-8H,3H2,1-2H3,(H,22,26)
InChIKeyXQZMOPLVRGRSCU-UHFFFAOYSA-N
MW425.78 g/mol
LogP3.89
Rot. Bonds6

About 7-[chloro(difluoro)methyl]-N-(4-ethoxy-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

7-[chloro(difluoro)methyl]-N-(4-ethoxy-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19458023) has the molecular formula C17H14ClF2N5O4 and a molecular weight of 425.78 g/mol. Its IUPAC name is 7-[chloro(difluoro)methyl]-N-(4-ethoxy-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-[chloro(difluoro)methyl]-N-(4-ethoxy-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19458023
Molecular FormulaC17H14ClF2N5O4
Molecular Weight425.78 g/mol
Exact Mass425.07
IUPAC Name7-[chloro(difluoro)methyl]-N-(4-ethoxy-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc3nc(C)cc(C(F)(F)Cl)n3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClF2N5O4/c1-3-29-10-4-5-11(13(7-10)25(27)28)22-16(26)12-8-15-21-9(2)6-14(17(18,19)20)24(15)23-12/h4-8H,3H2,1-2H3,(H,22,26)
InChIKeyXQZMOPLVRGRSCU-UHFFFAOYSA-N
XLogP3.89
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.78
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[chloro(difluoro)methyl]-N-(4-chloro-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19457988
N-(4-methoxy-2-nitrophenyl)-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455763
7-[chloro(difluoro)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458118
3-bromo-N-(4-ethoxy-2-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464044
7-[chloro(difluoro)methyl]-N-[4-(difluoromethoxy)-2-methylphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458101
2-N,6-N-bis(4-ethoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 4079901
N-(4-ethoxy-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19416918
7-[chloro(difluoro)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458070
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458091
N-butyl-7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19459795
5-cyclopropyl-N-(4-ethoxy-2-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19449664

Frequently Asked Questions

What is the IUPAC name of 7-[chloro(difluoro)methyl]-N-(4-ethoxy-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 7-[chloro(difluoro)methyl]-N-(4-ethoxy-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19458023) is 7-[chloro(difluoro)methyl]-N-(4-ethoxy-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-[chloro(difluoro)methyl]-N-(4-ethoxy-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 7-[chloro(difluoro)methyl]-N-(4-ethoxy-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide is CCOc1ccc(NC(=O)c2cc3nc(C)cc(C(F)(F)Cl)n3n2)c([N+](=O)[O-])c1.
What is the InChIKey of 7-[chloro(difluoro)methyl]-N-(4-ethoxy-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is XQZMOPLVRGRSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N5O4/c1-3-29-10-4-5-11(13(7-10)25(27)28)22-16(26)12-8-15-21-9(2)6-14(17(18,19)20)24(15)23-12/h4-8H,3H2,1-2H3,(H,22,26).
What are the key properties of 7-[chloro(difluoro)methyl]-N-(4-ethoxy-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
7-[chloro(difluoro)methyl]-N-(4-ethoxy-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 425.78 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro(difluoro)methyl]-N-(4-ethoxy-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19458023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).