N-[3-(2,4-dichlorophenyl)-6-ethyl-2-methylpyrazolo[5,1-b][1,3]oxazol-7-yl]-N-(2,2,2-trifluoroethyl)propanamide

C19H18Cl2F3N3O2 — CID 44816056

IUPACN-[3-(2,4-dichlorophenyl)-6-ethyl-2-methylpyrazolo[5,1-b][1,3]oxazol-7-yl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCC(=O)N(CC(F)(F)F)c1c(CC)nn2c(-c3ccc(Cl)cc3Cl)c(C)oc12
InChIInChI=1S/C19H18Cl2F3N3O2/c1-4-14-17(26(15(28)5-2)9-19(22,23)24)18-27(25-14)16(10(3)29-18)12-7-6-11(20)8-13(12)21/h6-8H,4-5,9H2,1-3H3
InChIKeyOXOJGEPFSREVQS-UHFFFAOYSA-N
MW448.27 g/mol
LogP6.08
Rot. Bonds5

About N-[3-(2,4-dichlorophenyl)-6-ethyl-2-methylpyrazolo[5,1-b][1,3]oxazol-7-yl]-N-(2,2,2-trifluoroethyl)propanamide

N-[3-(2,4-dichlorophenyl)-6-ethyl-2-methylpyrazolo[5,1-b][1,3]oxazol-7-yl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 44816056) has the molecular formula C19H18Cl2F3N3O2 and a molecular weight of 448.27 g/mol. Its IUPAC name is N-[3-(2,4-dichlorophenyl)-6-ethyl-2-methylpyrazolo[5,1-b][1,3]oxazol-7-yl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound NameN-[3-(2,4-dichlorophenyl)-6-ethyl-2-methylpyrazolo[5,1-b][1,3]oxazol-7-yl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID44816056
Molecular FormulaC19H18Cl2F3N3O2
Molecular Weight448.27 g/mol
Exact Mass447.07
IUPAC NameN-[3-(2,4-dichlorophenyl)-6-ethyl-2-methylpyrazolo[5,1-b][1,3]oxazol-7-yl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCC(=O)N(CC(F)(F)F)c1c(CC)nn2c(-c3ccc(Cl)cc3Cl)c(C)oc12
InChIInChI=1S/C19H18Cl2F3N3O2/c1-4-14-17(26(15(28)5-2)9-19(22,23)24)18-27(25-14)16(10(3)29-18)12-7-6-11(20)8-13(12)21/h6-8H,4-5,9H2,1-3H3
InChIKeyOXOJGEPFSREVQS-UHFFFAOYSA-N
XLogP6.08
TPSA50.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.27
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dichlorophenyl)-6-ethyl-2-methylpyrazolo[5,1-b][1,3]oxazol-7-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of N-[3-(2,4-dichlorophenyl)-6-ethyl-2-methylpyrazolo[5,1-b][1,3]oxazol-7-yl]-N-(2,2,2-trifluoroethyl)propanamide (CID 44816056) is N-[3-(2,4-dichlorophenyl)-6-ethyl-2-methylpyrazolo[5,1-b][1,3]oxazol-7-yl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for N-[3-(2,4-dichlorophenyl)-6-ethyl-2-methylpyrazolo[5,1-b][1,3]oxazol-7-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for N-[3-(2,4-dichlorophenyl)-6-ethyl-2-methylpyrazolo[5,1-b][1,3]oxazol-7-yl]-N-(2,2,2-trifluoroethyl)propanamide is CCC(=O)N(CC(F)(F)F)c1c(CC)nn2c(-c3ccc(Cl)cc3Cl)c(C)oc12.
What is the InChIKey of N-[3-(2,4-dichlorophenyl)-6-ethyl-2-methylpyrazolo[5,1-b][1,3]oxazol-7-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is OXOJGEPFSREVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F3N3O2/c1-4-14-17(26(15(28)5-2)9-19(22,23)24)18-27(25-14)16(10(3)29-18)12-7-6-11(20)8-13(12)21/h6-8H,4-5,9H2,1-3H3.
What are the key properties of N-[3-(2,4-dichlorophenyl)-6-ethyl-2-methylpyrazolo[5,1-b][1,3]oxazol-7-yl]-N-(2,2,2-trifluoroethyl)propanamide?
N-[3-(2,4-dichlorophenyl)-6-ethyl-2-methylpyrazolo[5,1-b][1,3]oxazol-7-yl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 448.27 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dichlorophenyl)-6-ethyl-2-methylpyrazolo[5,1-b][1,3]oxazol-7-yl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 44816056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).