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

C18H11F3N6O4 — CID 1111310

IUPACN-(5-methyl-1,2-oxazol-3-yl)-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(NC(=O)c2cc3nc(-c4ccc([N+](=O)[O-])cc4)cc(C(F)(F)F)n3n2)no1
InChIInChI=1S/C18H11F3N6O4/c1-9-6-15(25-31-9)23-17(28)13-8-16-22-12(7-14(18(19,20)21)26(16)24-13)10-2-4-11(5-3-10)27(29)30/h2-8H,1H3,(H,23,25,28)
InChIKeyQCVGOZSJYQKCOC-UHFFFAOYSA-N
MW432.32 g/mol
LogP3.87
Rot. Bonds4

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

N-(5-methyl-1,2-oxazol-3-yl)-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1111310) has the molecular formula C18H11F3N6O4 and a molecular weight of 432.32 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1111310
Molecular FormulaC18H11F3N6O4
Molecular Weight432.32 g/mol
Exact Mass432.08
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(NC(=O)c2cc3nc(-c4ccc([N+](=O)[O-])cc4)cc(C(F)(F)F)n3n2)no1
InChIInChI=1S/C18H11F3N6O4/c1-9-6-15(25-31-9)23-17(28)13-8-16-22-12(7-14(18(19,20)21)26(16)24-13)10-2-4-11(5-3-10)27(29)30/h2-8H,1H3,(H,23,25,28)
InChIKeyQCVGOZSJYQKCOC-UHFFFAOYSA-N
XLogP3.87
TPSA128.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1111310) is N-(5-methyl-1,2-oxazol-3-yl)-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(NC(=O)c2cc3nc(-c4ccc([N+](=O)[O-])cc4)cc(C(F)(F)F)n3n2)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is QCVGOZSJYQKCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N6O4/c1-9-6-15(25-31-9)23-17(28)13-8-16-22-12(7-14(18(19,20)21)26(16)24-13)10-2-4-11(5-3-10)27(29)30/h2-8H,1H3,(H,23,25,28).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(5-methyl-1,2-oxazol-3-yl)-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 432.32 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1111310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).