(2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide

C14H19BrF3N3O2 — CID 40622218

IUPAC(2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)N[C@@H](C)[C@@H]1CCCO1
InChIInChI=1S/C14H19BrF3N3O2/c1-7(10-5-4-6-23-10)19-13(22)9(3)21-8(2)11(15)12(20-21)14(16,17)18/h7,9-10H,4-6H2,1-3H3,(H,19,22)/t7-,9-,10-/m0/s1
InChIKeyPACWWZLNZLCVOQ-HGNGGELXSA-N
MW398.22 g/mol
LogP3.22
Rot. Bonds4

About (2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide

(2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide (PubChem CID 40622218) has the molecular formula C14H19BrF3N3O2 and a molecular weight of 398.22 g/mol. Its IUPAC name is (2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide
PubChem CID40622218
Molecular FormulaC14H19BrF3N3O2
Molecular Weight398.22 g/mol
Exact Mass397.06
IUPAC Name(2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)N[C@@H](C)[C@@H]1CCCO1
InChIInChI=1S/C14H19BrF3N3O2/c1-7(10-5-4-6-23-10)19-13(22)9(3)21-8(2)11(15)12(20-21)14(16,17)18/h7,9-10H,4-6H2,1-3H3,(H,19,22)/t7-,9-,10-/m0/s1
InChIKeyPACWWZLNZLCVOQ-HGNGGELXSA-N
XLogP3.22
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(oxolan-2-yl)ethyl]propanamide
CID 19575574
N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19532411
(2R)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpropanamide
CID 35529151
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2-ethylpyrazol-3-yl)ethyl]propanamide
CID 19532635
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide
CID 19532503
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylpropanamide
CID 19532961
1-methyl-N-[1-(oxolan-2-yl)ethyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4770930
N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 35254055
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-fluoro-5-methylphenyl)propanamide
CID 19532486
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-pyridinyl)propanamide
CID 45154060
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 19532952
methyl 4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate
CID 110280779

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide?
The IUPAC name of (2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide (CID 40622218) is (2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide.
What is the SMILES notation for (2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide?
The canonical SMILES for (2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide is Cc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)N[C@@H](C)[C@@H]1CCCO1.
What is the InChIKey of (2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide?
The InChIKey is PACWWZLNZLCVOQ-HGNGGELXSA-N. The full InChI is InChI=1S/C14H19BrF3N3O2/c1-7(10-5-4-6-23-10)19-13(22)9(3)21-8(2)11(15)12(20-21)14(16,17)18/h7,9-10H,4-6H2,1-3H3,(H,19,22)/t7-,9-,10-/m0/s1.
What are the key properties of (2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide?
(2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide has a molecular weight of 398.22 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide is sourced from PubChem (CID 40622218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).