N-[(2S)-2-[4-bromo-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide

C13H19BrF3N3O3 — CID 177367547

IUPACN-[(2S)-2-[4-bromo-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide
SMILESCCN(C[C@H](C)Oc1c(Br)c(COC)nn1C)C(=O)C(F)(F)F
InChIInChI=1S/C13H19BrF3N3O3/c1-5-20(12(21)13(15,16)17)6-8(2)23-11-10(14)9(7-22-4)18-19(11)3/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyQIPYMFDLMWUJFF-QMMMGPOBSA-N
MW402.21 g/mol
LogP2.51
Rot. Bonds7

About N-[(2S)-2-[4-bromo-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide

N-[(2S)-2-[4-bromo-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide (PubChem CID 177367547) has the molecular formula C13H19BrF3N3O3 and a molecular weight of 402.21 g/mol. Its IUPAC name is N-[(2S)-2-[4-bromo-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-bromo-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide
PubChem CID177367547
Molecular FormulaC13H19BrF3N3O3
Molecular Weight402.21 g/mol
Exact Mass401.06
IUPAC NameN-[(2S)-2-[4-bromo-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide
SMILESCCN(C[C@H](C)Oc1c(Br)c(COC)nn1C)C(=O)C(F)(F)F
InChIInChI=1S/C13H19BrF3N3O3/c1-5-20(12(21)13(15,16)17)6-8(2)23-11-10(14)9(7-22-4)18-19(11)3/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyQIPYMFDLMWUJFF-QMMMGPOBSA-N
XLogP2.51
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.21
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-bromo-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S)-2-[4-bromo-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide (CID 177367547) is N-[(2S)-2-[4-bromo-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S)-2-[4-bromo-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S)-2-[4-bromo-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide is CCN(C[C@H](C)Oc1c(Br)c(COC)nn1C)C(=O)C(F)(F)F.
What is the InChIKey of N-[(2S)-2-[4-bromo-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide?
The InChIKey is QIPYMFDLMWUJFF-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H19BrF3N3O3/c1-5-20(12(21)13(15,16)17)6-8(2)23-11-10(14)9(7-22-4)18-19(11)3/h8H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of N-[(2S)-2-[4-bromo-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide?
N-[(2S)-2-[4-bromo-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide has a molecular weight of 402.21 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-bromo-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide is sourced from PubChem (CID 177367547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).