5-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

C16H8ClF3N6O3 — CID 19328283

IUPAC5-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1cc(C(F)(F)F)n2nc(-c3nc(-c4ccc([N+](=O)[O-])cc4)no3)c(Cl)c2n1
InChIInChI=1S/C16H8ClF3N6O3/c1-7-6-10(16(18,19)20)25-14(21-7)11(17)12(23-25)15-22-13(24-29-15)8-2-4-9(5-3-8)26(27)28/h2-6H,1H3
InChIKeySOOMJTHOBPNSEX-UHFFFAOYSA-N
MW424.73 g/mol
LogP4.34
Rot. Bonds3

About 5-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

5-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 19328283) has the molecular formula C16H8ClF3N6O3 and a molecular weight of 424.73 g/mol. Its IUPAC name is 5-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID19328283
Molecular FormulaC16H8ClF3N6O3
Molecular Weight424.73 g/mol
Exact Mass424.03
IUPAC Name5-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1cc(C(F)(F)F)n2nc(-c3nc(-c4ccc([N+](=O)[O-])cc4)no3)c(Cl)c2n1
InChIInChI=1S/C16H8ClF3N6O3/c1-7-6-10(16(18,19)20)25-14(21-7)11(17)12(23-25)15-22-13(24-29-15)8-2-4-9(5-3-8)26(27)28/h2-6H,1H3
InChIKeySOOMJTHOBPNSEX-UHFFFAOYSA-N
XLogP4.34
TPSA112.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.73
LogP ≤ 54.34
H-Bond Donors ≤ 50
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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Related Compounds

5-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326289
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
5-(2-chloro-4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 886062
3-bromo-5-methyl-N-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462350
5-(4-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
CID 25254807
5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328285
5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328341
3-chloro-N-(2-chloro-4-nitrophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3124916
5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328350
4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 141290043
2,4-dichloro-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonyl chloride
CID 19330764

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (CID 19328283) is 5-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is Cc1cc(C(F)(F)F)n2nc(-c3nc(-c4ccc([N+](=O)[O-])cc4)no3)c(Cl)c2n1.
What is the InChIKey of 5-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is SOOMJTHOBPNSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF3N6O3/c1-7-6-10(16(18,19)20)25-14(21-7)11(17)12(23-25)15-22-13(24-29-15)8-2-4-9(5-3-8)26(27)28/h2-6H,1H3.
What are the key properties of 5-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
5-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 424.73 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 19328283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).