4-bromo-1-ethyl-N-(3-ethylpent-1-yn-3-yl)-3-methylpyrazole-5-carboxamide

C14H20BrN3O — CID 3853544

IUPAC4-bromo-1-ethyl-N-(3-ethylpent-1-yn-3-yl)-3-methylpyrazole-5-carboxamide
SMILESC#CC(CC)(CC)NC(=O)c1c(Br)c(C)nn1CC
InChIInChI=1S/C14H20BrN3O/c1-6-14(7-2,8-3)16-13(19)12-11(15)10(5)17-18(12)9-4/h1H,7-9H2,2-5H3,(H,16,19)
InChIKeyWKULYBKHSNCLNL-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.90
Rot. Bonds5

About 4-bromo-1-ethyl-N-(3-ethylpent-1-yn-3-yl)-3-methylpyrazole-5-carboxamide

4-bromo-1-ethyl-N-(3-ethylpent-1-yn-3-yl)-3-methylpyrazole-5-carboxamide (PubChem CID 3853544) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-(3-ethylpent-1-yn-3-yl)-3-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-(3-ethylpent-1-yn-3-yl)-3-methylpyrazole-5-carboxamide
PubChem CID3853544
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name4-bromo-1-ethyl-N-(3-ethylpent-1-yn-3-yl)-3-methylpyrazole-5-carboxamide
SMILESC#CC(CC)(CC)NC(=O)c1c(Br)c(C)nn1CC
InChIInChI=1S/C14H20BrN3O/c1-6-14(7-2,8-3)16-13(19)12-11(15)10(5)17-18(12)9-4/h1H,7-9H2,2-5H3,(H,16,19)
InChIKeyWKULYBKHSNCLNL-UHFFFAOYSA-N
XLogP2.90
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-(3-ethylpent-1-yn-3-yl)-3-methylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-(3-ethylpent-1-yn-3-yl)-3-methylpyrazole-5-carboxamide (CID 3853544) is 4-bromo-1-ethyl-N-(3-ethylpent-1-yn-3-yl)-3-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-(3-ethylpent-1-yn-3-yl)-3-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-(3-ethylpent-1-yn-3-yl)-3-methylpyrazole-5-carboxamide is C#CC(CC)(CC)NC(=O)c1c(Br)c(C)nn1CC.
What is the InChIKey of 4-bromo-1-ethyl-N-(3-ethylpent-1-yn-3-yl)-3-methylpyrazole-5-carboxamide?
The InChIKey is WKULYBKHSNCLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-6-14(7-2,8-3)16-13(19)12-11(15)10(5)17-18(12)9-4/h1H,7-9H2,2-5H3,(H,16,19).
What are the key properties of 4-bromo-1-ethyl-N-(3-ethylpent-1-yn-3-yl)-3-methylpyrazole-5-carboxamide?
4-bromo-1-ethyl-N-(3-ethylpent-1-yn-3-yl)-3-methylpyrazole-5-carboxamide has a molecular weight of 326.24 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-(3-ethylpent-1-yn-3-yl)-3-methylpyrazole-5-carboxamide is sourced from PubChem (CID 3853544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).