2-bromo-3-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide

C9H14BrN3O — CID 61285500

IUPAC2-bromo-3-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide
SMILESCC(C)C(Br)C(=O)NCc1ccn[nH]1
InChIInChI=1S/C9H14BrN3O/c1-6(2)8(10)9(14)11-5-7-3-4-12-13-7/h3-4,6,8H,5H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyJTXWOOWSCUGBJL-UHFFFAOYSA-N
MW260.13 g/mol
LogP1.45
Rot. Bonds4

About 2-bromo-3-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide

2-bromo-3-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide (PubChem CID 61285500) has the molecular formula C9H14BrN3O and a molecular weight of 260.13 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide
PubChem CID61285500
Molecular FormulaC9H14BrN3O
Molecular Weight260.13 g/mol
Exact Mass259.03
IUPAC Name2-bromo-3-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide
SMILESCC(C)C(Br)C(=O)NCc1ccn[nH]1
InChIInChI=1S/C9H14BrN3O/c1-6(2)8(10)9(14)11-5-7-3-4-12-13-7/h3-4,6,8H,5H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyJTXWOOWSCUGBJL-UHFFFAOYSA-N
XLogP1.45
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-methyl-N-(1H-pyrazol-5-ylmethyl)propanamide
CID 62728534
2,2-difluoro-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 103514034
2-amino-N-(1H-pyrazol-5-ylmethyl)butanediamide
CID 61285108
2-acetamido-N-(1H-pyrazol-5-ylmethyl)propanamide
CID 60975273
2-amino-4-methylsulfonyl-N-(1H-pyrazol-5-ylmethyl)butanamide
CID 61284119
(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(1H-pyrazol-5-ylmethyl)butanamide
CID 94032780
3-methyl-N-(1H-pyrazol-5-ylmethyl)pentanamide
CID 114875503
2-amino-3-phenyl-N-(1H-pyrazol-5-ylmethyl)propanamide
CID 61285504
2-phenylmethoxy-N-(1H-pyrazol-5-ylmethyl)propanamide
CID 47286046
2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 24695966
3-oxo-3-(1H-pyrazol-5-ylmethylamino)propanoic acid
CID 62232296
1,1-diethyl-3-(1H-pyrazol-5-ylmethyl)urea
CID 112729742

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide?
The IUPAC name of 2-bromo-3-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide (CID 61285500) is 2-bromo-3-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide.
What is the SMILES notation for 2-bromo-3-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide?
The canonical SMILES for 2-bromo-3-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide is CC(C)C(Br)C(=O)NCc1ccn[nH]1.
What is the InChIKey of 2-bromo-3-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide?
The InChIKey is JTXWOOWSCUGBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O/c1-6(2)8(10)9(14)11-5-7-3-4-12-13-7/h3-4,6,8H,5H2,1-2H3,(H,11,14)(H,12,13).
What are the key properties of 2-bromo-3-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide?
2-bromo-3-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide has a molecular weight of 260.13 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide is sourced from PubChem (CID 61285500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).