N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-ethyl-1-methylpyrazole-5-carboxamide

C12H19Br2N3O — CID 107868167

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NC(CC)(CBr)CBr)n(C)n1
InChIInChI=1S/C12H19Br2N3O/c1-4-9-6-10(17(3)16-9)11(18)15-12(5-2,7-13)8-14/h6H,4-5,7-8H2,1-3H3,(H,15,18)
InChIKeyJKZGZRQWSVFXFA-UHFFFAOYSA-N
MW381.11 g/mol
LogP2.65
Rot. Bonds6

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-ethyl-1-methylpyrazole-5-carboxamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 107868167) has the molecular formula C12H19Br2N3O and a molecular weight of 381.11 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID107868167
Molecular FormulaC12H19Br2N3O
Molecular Weight381.11 g/mol
Exact Mass378.99
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NC(CC)(CBr)CBr)n(C)n1
InChIInChI=1S/C12H19Br2N3O/c1-4-9-6-10(17(3)16-9)11(18)15-12(5-2,7-13)8-14/h6H,4-5,7-8H2,1-3H3,(H,15,18)
InChIKeyJKZGZRQWSVFXFA-UHFFFAOYSA-N
XLogP2.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.11
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-ethyl-1-methylpyrazole-5-carboxamide (CID 107868167) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-ethyl-1-methylpyrazole-5-carboxamide is CCc1cc(C(=O)NC(CC)(CBr)CBr)n(C)n1.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is JKZGZRQWSVFXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Br2N3O/c1-4-9-6-10(17(3)16-9)11(18)15-12(5-2,7-13)8-14/h6H,4-5,7-8H2,1-3H3,(H,15,18).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-ethyl-1-methylpyrazole-5-carboxamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 381.11 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 107868167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).