3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide

C12H16BrF3N4O2 — CID 4770788

IUPAC3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CCC(=O)NN1CCOCC1
InChIInChI=1S/C12H16BrF3N4O2/c1-8-10(13)11(12(14,15)16)18-20(8)3-2-9(21)17-19-4-6-22-7-5-19/h2-7H2,1H3,(H,17,21)
InChIKeyHZKDZAAJPDUUTB-UHFFFAOYSA-N
MW385.18 g/mol
LogP1.73
Rot. Bonds4

About 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide (PubChem CID 4770788) has the molecular formula C12H16BrF3N4O2 and a molecular weight of 385.18 g/mol. Its IUPAC name is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide.

Molecular Properties

Compound Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide
PubChem CID4770788
Molecular FormulaC12H16BrF3N4O2
Molecular Weight385.18 g/mol
Exact Mass384.04
IUPAC Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CCC(=O)NN1CCOCC1
InChIInChI=1S/C12H16BrF3N4O2/c1-8-10(13)11(12(14,15)16)18-20(8)3-2-9(21)17-19-4-6-22-7-5-19/h2-7H2,1H3,(H,17,21)
InChIKeyHZKDZAAJPDUUTB-UHFFFAOYSA-N
XLogP1.73
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.18
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide?
The IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide (CID 4770788) is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide.
What is the SMILES notation for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide?
The canonical SMILES for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide is Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)NN1CCOCC1.
What is the InChIKey of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide?
The InChIKey is HZKDZAAJPDUUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N4O2/c1-8-10(13)11(12(14,15)16)18-20(8)3-2-9(21)17-19-4-6-22-7-5-19/h2-7H2,1H3,(H,17,21).
What are the key properties of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide?
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide has a molecular weight of 385.18 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide is sourced from PubChem (CID 4770788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).