N-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide

C9H14BrN3O2 — CID 106244861

IUPACN-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide
SMILESCOCC(Br)CCNC(=O)c1cn[nH]c1
InChIInChI=1S/C9H14BrN3O2/c1-15-6-8(10)2-3-11-9(14)7-4-12-13-5-7/h4-5,8H,2-3,6H2,1H3,(H,11,14)(H,12,13)
InChIKeyVNVCVCMSGAAIPB-UHFFFAOYSA-N
MW276.13 g/mol
LogP0.94
Rot. Bonds6

About N-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide

N-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide (PubChem CID 106244861) has the molecular formula C9H14BrN3O2 and a molecular weight of 276.13 g/mol. Its IUPAC name is N-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide
PubChem CID106244861
Molecular FormulaC9H14BrN3O2
Molecular Weight276.13 g/mol
Exact Mass275.03
IUPAC NameN-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide
SMILESCOCC(Br)CCNC(=O)c1cn[nH]c1
InChIInChI=1S/C9H14BrN3O2/c1-15-6-8(10)2-3-11-9(14)7-4-12-13-5-7/h4-5,8H,2-3,6H2,1H3,(H,11,14)(H,12,13)
InChIKeyVNVCVCMSGAAIPB-UHFFFAOYSA-N
XLogP0.94
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-4-methoxybutyl)pyrimidine-5-carboxamide
CID 106244827
N-(3-bromo-4-methoxybutyl)pyridine-3-carboxamide
CID 106244946
N-(3-aminobutyl)-1H-pyrazole-4-carboxamide
CID 63253393
2-methyl-4-(1H-pyrazole-4-carbonylamino)butanoic acid
CID 80538314
N-(2-bromo-3-methoxypropyl)-N-methyl-1H-pyrazole-4-carboxamide
CID 80671538
N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide
CID 106244860
N-(3-bromo-4-methoxybutyl)-5-chloropyridine-2-carboxamide
CID 106245143
5-bromo-N-(3-bromo-4-methoxybutyl)thiophene-3-carboxamide
CID 106244834
N-(methoxymethyl)-1H-pyrazole-4-carboxamide
CID 154047785
N-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide
CID 106244762
N-(3-bromo-4-methoxybutyl)-1,2-oxazole-3-carboxamide
CID 106245303
N-(5-chloro-4-methylpentyl)-1H-pyrazole-4-carboxamide
CID 106156781

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide (CID 106244861) is N-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide is COCC(Br)CCNC(=O)c1cn[nH]c1.
What is the InChIKey of N-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide?
The InChIKey is VNVCVCMSGAAIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2/c1-15-6-8(10)2-3-11-9(14)7-4-12-13-5-7/h4-5,8H,2-3,6H2,1H3,(H,11,14)(H,12,13).
What are the key properties of N-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide?
N-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide has a molecular weight of 276.13 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 106244861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).