4-bromo-1-methyl-N-(1-morpholin-4-ylpropan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C13H18BrF3N4O2 — CID 4772447

IUPAC4-bromo-1-methyl-N-(1-morpholin-4-ylpropan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(CN1CCOCC1)NC(=O)c1c(Br)c(C(F)(F)F)nn1C
InChIInChI=1S/C13H18BrF3N4O2/c1-8(7-21-3-5-23-6-4-21)18-12(22)10-9(14)11(13(15,16)17)19-20(10)2/h8H,3-7H2,1-2H3,(H,18,22)
InChIKeyWDPONLHCGBZWQU-UHFFFAOYSA-N
MW399.21 g/mol
LogP1.65
Rot. Bonds4

About 4-bromo-1-methyl-N-(1-morpholin-4-ylpropan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide

4-bromo-1-methyl-N-(1-morpholin-4-ylpropan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 4772447) has the molecular formula C13H18BrF3N4O2 and a molecular weight of 399.21 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-(1-morpholin-4-ylpropan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-(1-morpholin-4-ylpropan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID4772447
Molecular FormulaC13H18BrF3N4O2
Molecular Weight399.21 g/mol
Exact Mass398.06
IUPAC Name4-bromo-1-methyl-N-(1-morpholin-4-ylpropan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(CN1CCOCC1)NC(=O)c1c(Br)c(C(F)(F)F)nn1C
InChIInChI=1S/C13H18BrF3N4O2/c1-8(7-21-3-5-23-6-4-21)18-12(22)10-9(14)11(13(15,16)17)19-20(10)2/h8H,3-7H2,1-2H3,(H,18,22)
InChIKeyWDPONLHCGBZWQU-UHFFFAOYSA-N
XLogP1.65
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-(1-morpholin-4-ylpropan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-(1-morpholin-4-ylpropan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 4772447) is 4-bromo-1-methyl-N-(1-morpholin-4-ylpropan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-(1-morpholin-4-ylpropan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-(1-morpholin-4-ylpropan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(CN1CCOCC1)NC(=O)c1c(Br)c(C(F)(F)F)nn1C.
What is the InChIKey of 4-bromo-1-methyl-N-(1-morpholin-4-ylpropan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is WDPONLHCGBZWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF3N4O2/c1-8(7-21-3-5-23-6-4-21)18-12(22)10-9(14)11(13(15,16)17)19-20(10)2/h8H,3-7H2,1-2H3,(H,18,22).
What are the key properties of 4-bromo-1-methyl-N-(1-morpholin-4-ylpropan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-bromo-1-methyl-N-(1-morpholin-4-ylpropan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 399.21 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-(1-morpholin-4-ylpropan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4772447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).