4-bromo-1-methyl-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

C13H18BrF3N4O2 — CID 19268205

IUPAC4-bromo-1-methyl-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCCN2CCOCC2)c(Br)c1C(F)(F)F
InChIInChI=1S/C13H18BrF3N4O2/c1-20-11(13(15,16)17)9(14)10(19-20)12(22)18-3-2-4-21-5-7-23-8-6-21/h2-8H2,1H3,(H,18,22)
InChIKeyYXOMGHHKHZTLSW-UHFFFAOYSA-N
MW399.21 g/mol
LogP1.65
Rot. Bonds5

About 4-bromo-1-methyl-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

4-bromo-1-methyl-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19268205) has the molecular formula C13H18BrF3N4O2 and a molecular weight of 399.21 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19268205
Molecular FormulaC13H18BrF3N4O2
Molecular Weight399.21 g/mol
Exact Mass398.06
IUPAC Name4-bromo-1-methyl-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCCN2CCOCC2)c(Br)c1C(F)(F)F
InChIInChI=1S/C13H18BrF3N4O2/c1-20-11(13(15,16)17)9(14)10(19-20)12(22)18-3-2-4-21-5-7-23-8-6-21/h2-8H2,1H3,(H,18,22)
InChIKeyYXOMGHHKHZTLSW-UHFFFAOYSA-N
XLogP1.65
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19268205) is 4-bromo-1-methyl-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)NCCCN2CCOCC2)c(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-1-methyl-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is YXOMGHHKHZTLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF3N4O2/c1-20-11(13(15,16)17)9(14)10(19-20)12(22)18-3-2-4-21-5-7-23-8-6-21/h2-8H2,1H3,(H,18,22).
What are the key properties of 4-bromo-1-methyl-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-bromo-1-methyl-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 399.21 g/mol, XLogP of 1.65, 5 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-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).