N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methoxybenzamide

C15H18BrN3O2 — CID 2225516

IUPACN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCCCn1cc(Br)c(C)n1
InChIInChI=1S/C15H18BrN3O2/c1-11-13(16)10-19(18-11)9-5-8-17-15(20)12-6-3-4-7-14(12)21-2/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,20)
InChIKeyQYMBDGDSJJRYIN-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.78
Rot. Bonds6

About N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methoxybenzamide

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methoxybenzamide (PubChem CID 2225516) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methoxybenzamide
PubChem CID2225516
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCCCn1cc(Br)c(C)n1
InChIInChI=1S/C15H18BrN3O2/c1-11-13(16)10-19(18-11)9-5-8-17-15(20)12-6-3-4-7-14(12)21-2/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,20)
InChIKeyQYMBDGDSJJRYIN-UHFFFAOYSA-N
XLogP2.78
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methoxybenzamide?
The IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methoxybenzamide (CID 2225516) is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methoxybenzamide.
What is the SMILES notation for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methoxybenzamide?
The canonical SMILES for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCCCn1cc(Br)c(C)n1.
What is the InChIKey of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methoxybenzamide?
The InChIKey is QYMBDGDSJJRYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-11-13(16)10-19(18-11)9-5-8-17-15(20)12-6-3-4-7-14(12)21-2/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,20).
What are the key properties of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methoxybenzamide?
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methoxybenzamide has a molecular weight of 352.23 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methoxybenzamide is sourced from PubChem (CID 2225516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).