N-(2-bromo-3-methoxypropyl)-N-methyl-1H-pyrazole-4-carboxamide

C9H14BrN3O2 — CID 80671538

IUPACN-(2-bromo-3-methoxypropyl)-N-methyl-1H-pyrazole-4-carboxamide
SMILESCOCC(Br)CN(C)C(=O)c1cn[nH]c1
InChIInChI=1S/C9H14BrN3O2/c1-13(5-8(10)6-15-2)9(14)7-3-11-12-4-7/h3-4,8H,5-6H2,1-2H3,(H,11,12)
InChIKeyBOSIDKGIXDJRDR-UHFFFAOYSA-N
MW276.13 g/mol
LogP0.89
Rot. Bonds5

About N-(2-bromo-3-methoxypropyl)-N-methyl-1H-pyrazole-4-carboxamide

N-(2-bromo-3-methoxypropyl)-N-methyl-1H-pyrazole-4-carboxamide (PubChem CID 80671538) has the molecular formula C9H14BrN3O2 and a molecular weight of 276.13 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-N-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-N-methyl-1H-pyrazole-4-carboxamide
PubChem CID80671538
Molecular FormulaC9H14BrN3O2
Molecular Weight276.13 g/mol
Exact Mass275.03
IUPAC NameN-(2-bromo-3-methoxypropyl)-N-methyl-1H-pyrazole-4-carboxamide
SMILESCOCC(Br)CN(C)C(=O)c1cn[nH]c1
InChIInChI=1S/C9H14BrN3O2/c1-13(5-8(10)6-15-2)9(14)7-3-11-12-4-7/h3-4,8H,5-6H2,1-2H3,(H,11,12)
InChIKeyBOSIDKGIXDJRDR-UHFFFAOYSA-N
XLogP0.89
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-3-methoxypropyl)-N-methylpyridazine-4-carboxamide
CID 104672547
N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide
CID 80671004
N-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide
CID 106244861
N-(2-bromo-3-methoxypropyl)-3,5-dichloro-N-methylbenzamide
CID 80671670
N-(2-bromo-3-methoxypropyl)-N-methyl-1,2-oxazole-3-carboxamide
CID 80671429
N-(2-bromo-3-methoxypropyl)-3-(dimethylamino)-N-methylbenzamide
CID 80670757
N,N-bis(2-methoxyethyl)-1H-pyrazole-4-carboxamide
CID 43533016
N-[3-(dimethylamino)propyl]-N-methyl-1H-pyrazole-4-carboxamide
CID 63701216
4-[methyl(1H-pyrazole-4-carbonyl)amino]butanoic acid
CID 43565635
N-(2-bromo-3-methoxypropyl)-N,2-dimethylbenzamide
CID 80670784
N-(2-bromo-3-methoxypropyl)-N,2,6-trimethylpyridine-3-carboxamide
CID 80671104
1-(1H-pyrazol-4-yl)propan-1-one
CID 59363533

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methyl-1H-pyrazole-4-carboxamide (CID 80671538) is N-(2-bromo-3-methoxypropyl)-N-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-N-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-N-methyl-1H-pyrazole-4-carboxamide is COCC(Br)CN(C)C(=O)c1cn[nH]c1.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-N-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is BOSIDKGIXDJRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2/c1-13(5-8(10)6-15-2)9(14)7-3-11-12-4-7/h3-4,8H,5-6H2,1-2H3,(H,11,12).
What are the key properties of N-(2-bromo-3-methoxypropyl)-N-methyl-1H-pyrazole-4-carboxamide?
N-(2-bromo-3-methoxypropyl)-N-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 276.13 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-N-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 80671538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).