2-bromo-N-(1H-indazol-5-yl)-3-methylbutanamide

C12H14BrN3O — CID 43698098

IUPAC2-bromo-N-(1H-indazol-5-yl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C12H14BrN3O/c1-7(2)11(13)12(17)15-9-3-4-10-8(5-9)6-14-16-10/h3-7,11H,1-2H3,(H,14,16)(H,15,17)
InChIKeyPMDXHEQZIXCFKE-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.92
Rot. Bonds3

About 2-bromo-N-(1H-indazol-5-yl)-3-methylbutanamide

2-bromo-N-(1H-indazol-5-yl)-3-methylbutanamide (PubChem CID 43698098) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 2-bromo-N-(1H-indazol-5-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-(1H-indazol-5-yl)-3-methylbutanamide
PubChem CID43698098
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name2-bromo-N-(1H-indazol-5-yl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C12H14BrN3O/c1-7(2)11(13)12(17)15-9-3-4-10-8(5-9)6-14-16-10/h3-7,11H,1-2H3,(H,14,16)(H,15,17)
InChIKeyPMDXHEQZIXCFKE-UHFFFAOYSA-N
XLogP2.92
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.92
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

2-ethyl-N-(1H-indazol-5-yl)butanamide
CID 17164523
2-amino-N-(1H-indazol-5-yl)-4-methylpentanamide
CID 43704662
2-(aminomethyl)-N-(1H-indazol-5-yl)butanamide
CID 65224950
6-amino-N-(1H-indazol-5-yl)-2-methylheptanamide
CID 65290989
2-bromo-N-(1H-indazol-5-yl)-2-(3-methoxyphenyl)acetamide
CID 169099717
(2S)-2-amino-N-[2-(1H-indazol-5-ylamino)-2-oxoethyl]-3-methylbutanamide
CID 82963463
2-chloro-N-(1H-indazol-5-yl)-2-phenylacetamide
CID 43698093
N-(1H-indazol-5-yl)-4-methylbenzamide
CID 17163732
1-(3,4-dichlorophenyl)-3-(1H-indazol-5-yl)urea
CID 4607305
(2S)-2-bromo-N-(1H-indazol-7-yl)-3-methylbutanamide
CID 93266562
3-chloro-N-(1H-indazol-5-yl)propanamide
CID 17164503
3-amino-N-(1H-indazol-5-yl)-1H-1,2,4-triazole-5-carboxamide
CID 62807012

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1H-indazol-5-yl)-3-methylbutanamide?
The IUPAC name of 2-bromo-N-(1H-indazol-5-yl)-3-methylbutanamide (CID 43698098) is 2-bromo-N-(1H-indazol-5-yl)-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-(1H-indazol-5-yl)-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-(1H-indazol-5-yl)-3-methylbutanamide is CC(C)C(Br)C(=O)Nc1ccc2[nH]ncc2c1.
What is the InChIKey of 2-bromo-N-(1H-indazol-5-yl)-3-methylbutanamide?
The InChIKey is PMDXHEQZIXCFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-7(2)11(13)12(17)15-9-3-4-10-8(5-9)6-14-16-10/h3-7,11H,1-2H3,(H,14,16)(H,15,17).
What are the key properties of 2-bromo-N-(1H-indazol-5-yl)-3-methylbutanamide?
2-bromo-N-(1H-indazol-5-yl)-3-methylbutanamide has a molecular weight of 296.17 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1H-indazol-5-yl)-3-methylbutanamide is sourced from PubChem (CID 43698098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).