4-bromo-1,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide

C13H21BrN4O2 — CID 19575485

IUPAC4-bromo-1,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NCCCN2CCOCC2)c1Br
InChIInChI=1S/C13H21BrN4O2/c1-10-11(14)12(17(2)16-10)13(19)15-4-3-5-18-6-8-20-9-7-18/h3-9H2,1-2H3,(H,15,19)
InChIKeyHFCLLEPWMOVUGN-UHFFFAOYSA-N
MW345.24 g/mol
LogP0.94
Rot. Bonds5

About 4-bromo-1,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide

4-bromo-1,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide (PubChem CID 19575485) has the molecular formula C13H21BrN4O2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-bromo-1,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide
PubChem CID19575485
Molecular FormulaC13H21BrN4O2
Molecular Weight345.24 g/mol
Exact Mass344.08
IUPAC Name4-bromo-1,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NCCCN2CCOCC2)c1Br
InChIInChI=1S/C13H21BrN4O2/c1-10-11(14)12(17(2)16-10)13(19)15-4-3-5-18-6-8-20-9-7-18/h3-9H2,1-2H3,(H,15,19)
InChIKeyHFCLLEPWMOVUGN-UHFFFAOYSA-N
XLogP0.94
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 50.94
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-1,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide (CID 19575485) is 4-bromo-1,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide is Cc1nn(C)c(C(=O)NCCCN2CCOCC2)c1Br.
What is the InChIKey of 4-bromo-1,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide?
The InChIKey is HFCLLEPWMOVUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O2/c1-10-11(14)12(17(2)16-10)13(19)15-4-3-5-18-6-8-20-9-7-18/h3-9H2,1-2H3,(H,15,19).
What are the key properties of 4-bromo-1,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide?
4-bromo-1,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide has a molecular weight of 345.24 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19575485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).