3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide

C16H21F3N4O4 — CID 136590486

IUPAC3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOCCCNC(=O)c1c(-c2c(C)nn(C)c2OCC(F)(F)F)noc1C
InChIInChI=1S/C16H21F3N4O4/c1-9-11(15(23(3)21-9)26-8-16(17,18)19)13-12(10(2)27-22-13)14(24)20-6-5-7-25-4/h5-8H2,1-4H3,(H,20,24)
InChIKeyRJHWXIBMHWQAOI-UHFFFAOYSA-N
MW390.36 g/mol
LogP2.40
Rot. Bonds8

About 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide

3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 136590486) has the molecular formula C16H21F3N4O4 and a molecular weight of 390.36 g/mol. Its IUPAC name is 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID136590486
Molecular FormulaC16H21F3N4O4
Molecular Weight390.36 g/mol
Exact Mass390.15
IUPAC Name3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOCCCNC(=O)c1c(-c2c(C)nn(C)c2OCC(F)(F)F)noc1C
InChIInChI=1S/C16H21F3N4O4/c1-9-11(15(23(3)21-9)26-8-16(17,18)19)13-12(10(2)27-22-13)14(24)20-6-5-7-25-4/h5-8H2,1-4H3,(H,20,24)
InChIKeyRJHWXIBMHWQAOI-UHFFFAOYSA-N
XLogP2.40
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 136590486) is 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide is COCCCNC(=O)c1c(-c2c(C)nn(C)c2OCC(F)(F)F)noc1C.
What is the InChIKey of 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is RJHWXIBMHWQAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O4/c1-9-11(15(23(3)21-9)26-8-16(17,18)19)13-12(10(2)27-22-13)14(24)20-6-5-7-25-4/h5-8H2,1-4H3,(H,20,24).
What are the key properties of 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide?
3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 390.36 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 136590486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).