N-[3-hydroxy-4-methoxy-3-(methoxymethyl)-1-(methylamino)-1-oxobutan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C14H21F3N4O5 — CID 67370797

IUPACN-[3-hydroxy-4-methoxy-3-(methoxymethyl)-1-(methylamino)-1-oxobutan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCNC(=O)C(NC(=O)c1cn(C)nc1C(F)(F)F)C(O)(COC)COC
InChIInChI=1S/C14H21F3N4O5/c1-18-12(23)10(13(24,6-25-3)7-26-4)19-11(22)8-5-21(2)20-9(8)14(15,16)17/h5,10,24H,6-7H2,1-4H3,(H,18,23)(H,19,22)
InChIKeyMLSJRRYKMCRABR-UHFFFAOYSA-N
MW382.34 g/mol
LogP-0.69
Rot. Bonds8

About N-[3-hydroxy-4-methoxy-3-(methoxymethyl)-1-(methylamino)-1-oxobutan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[3-hydroxy-4-methoxy-3-(methoxymethyl)-1-(methylamino)-1-oxobutan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 67370797) has the molecular formula C14H21F3N4O5 and a molecular weight of 382.34 g/mol. Its IUPAC name is N-[3-hydroxy-4-methoxy-3-(methoxymethyl)-1-(methylamino)-1-oxobutan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-4-methoxy-3-(methoxymethyl)-1-(methylamino)-1-oxobutan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID67370797
Molecular FormulaC14H21F3N4O5
Molecular Weight382.34 g/mol
Exact Mass382.15
IUPAC NameN-[3-hydroxy-4-methoxy-3-(methoxymethyl)-1-(methylamino)-1-oxobutan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCNC(=O)C(NC(=O)c1cn(C)nc1C(F)(F)F)C(O)(COC)COC
InChIInChI=1S/C14H21F3N4O5/c1-18-12(23)10(13(24,6-25-3)7-26-4)19-11(22)8-5-21(2)20-9(8)14(15,16)17/h5,10,24H,6-7H2,1-4H3,(H,18,23)(H,19,22)
InChIKeyMLSJRRYKMCRABR-UHFFFAOYSA-N
XLogP-0.69
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-methoxy-3-(methoxymethyl)-1-(methylamino)-1-oxobutan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-hydroxy-4-methoxy-3-(methoxymethyl)-1-(methylamino)-1-oxobutan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 67370797) is N-[3-hydroxy-4-methoxy-3-(methoxymethyl)-1-(methylamino)-1-oxobutan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-hydroxy-4-methoxy-3-(methoxymethyl)-1-(methylamino)-1-oxobutan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-hydroxy-4-methoxy-3-(methoxymethyl)-1-(methylamino)-1-oxobutan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CNC(=O)C(NC(=O)c1cn(C)nc1C(F)(F)F)C(O)(COC)COC.
What is the InChIKey of N-[3-hydroxy-4-methoxy-3-(methoxymethyl)-1-(methylamino)-1-oxobutan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MLSJRRYKMCRABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O5/c1-18-12(23)10(13(24,6-25-3)7-26-4)19-11(22)8-5-21(2)20-9(8)14(15,16)17/h5,10,24H,6-7H2,1-4H3,(H,18,23)(H,19,22).
What are the key properties of N-[3-hydroxy-4-methoxy-3-(methoxymethyl)-1-(methylamino)-1-oxobutan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-hydroxy-4-methoxy-3-(methoxymethyl)-1-(methylamino)-1-oxobutan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 382.34 g/mol, XLogP of -0.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-4-methoxy-3-(methoxymethyl)-1-(methylamino)-1-oxobutan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 67370797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).