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

C14H17F3N4O4 — CID 136590483

IUPAC3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(2-hydroxyethyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)NCCO
InChIInChI=1S/C14H17F3N4O4/c1-7-9(13(21(3)19-7)24-6-14(15,16)17)11-10(8(2)25-20-11)12(23)18-4-5-22/h22H,4-6H2,1-3H3,(H,18,23)
InChIKeyKSEBQAPJRQHBHZ-UHFFFAOYSA-N
MW362.31 g/mol
LogP1.36
Rot. Bonds6

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

3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(2-hydroxyethyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 136590483) has the molecular formula C14H17F3N4O4 and a molecular weight of 362.31 g/mol. Its IUPAC name is 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(2-hydroxyethyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(2-hydroxyethyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID136590483
Molecular FormulaC14H17F3N4O4
Molecular Weight362.31 g/mol
Exact Mass362.12
IUPAC Name3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(2-hydroxyethyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)NCCO
InChIInChI=1S/C14H17F3N4O4/c1-7-9(13(21(3)19-7)24-6-14(15,16)17)11-10(8(2)25-20-11)12(23)18-4-5-22/h22H,4-6H2,1-3H3,(H,18,23)
InChIKeyKSEBQAPJRQHBHZ-UHFFFAOYSA-N
XLogP1.36
TPSA102.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(2-hydroxyethyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(2-hydroxyethyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 136590483) is 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(2-hydroxyethyl)-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-(2-hydroxyethyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(2-hydroxyethyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)NCCO.
What is the InChIKey of 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(2-hydroxyethyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is KSEBQAPJRQHBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O4/c1-7-9(13(21(3)19-7)24-6-14(15,16)17)11-10(8(2)25-20-11)12(23)18-4-5-22/h22H,4-6H2,1-3H3,(H,18,23).
What are the key properties of 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(2-hydroxyethyl)-5-methyl-1,2-oxazole-4-carboxamide?
3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(2-hydroxyethyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 362.31 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 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-(2-hydroxyethyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 136590483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).