N-(1-bromo-4-methylpentan-2-yl)-1-methylpyrazole-3-carboxamide

C11H18BrN3O — CID 103122709

IUPACN-(1-bromo-4-methylpentan-2-yl)-1-methylpyrazole-3-carboxamide
SMILESCC(C)CC(CBr)NC(=O)c1ccn(C)n1
InChIInChI=1S/C11H18BrN3O/c1-8(2)6-9(7-12)13-11(16)10-4-5-15(3)14-10/h4-5,8-9H,6-7H2,1-3H3,(H,13,16)
InChIKeyXUVCUGSPUMSFCW-UHFFFAOYSA-N
MW288.19 g/mol
LogP1.96
Rot. Bonds5

About N-(1-bromo-4-methylpentan-2-yl)-1-methylpyrazole-3-carboxamide

N-(1-bromo-4-methylpentan-2-yl)-1-methylpyrazole-3-carboxamide (PubChem CID 103122709) has the molecular formula C11H18BrN3O and a molecular weight of 288.19 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-2-yl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-2-yl)-1-methylpyrazole-3-carboxamide
PubChem CID103122709
Molecular FormulaC11H18BrN3O
Molecular Weight288.19 g/mol
Exact Mass287.06
IUPAC NameN-(1-bromo-4-methylpentan-2-yl)-1-methylpyrazole-3-carboxamide
SMILESCC(C)CC(CBr)NC(=O)c1ccn(C)n1
InChIInChI=1S/C11H18BrN3O/c1-8(2)6-9(7-12)13-11(16)10-4-5-15(3)14-10/h4-5,8-9H,6-7H2,1-3H3,(H,13,16)
InChIKeyXUVCUGSPUMSFCW-UHFFFAOYSA-N
XLogP1.96
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 51.96
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-(1,3-dihydroxypropan-2-yl)-1-methylpyrazole-3-carboxamide
CID 104580688
N-[(2R)-butan-2-yl]-1-methylpyrazole-3-carboxamide
CID 35763827
N-[(2S)-butan-2-yl]-1-methylpyrazole-3-carboxamide
CID 35763828
N-(1-chloropropan-2-yl)-1-methylpyrazole-3-carboxamide
CID 103122581
1-methyl-N-(3-oxopentan-2-yl)pyrazole-3-carboxamide
CID 103118084
N-(1-bromo-4-methylpentan-2-yl)-2-methylpyrazole-3-carboxamide
CID 114311618
N-[(2S)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide
CID 103884663
3-cyclopropyl-3-[(1-methylpyrazole-3-carbonyl)amino]propanoic acid
CID 103117164
1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-3-carboxamide
CID 103725904
3-(aminomethyl)-5-methyl-1-(1-methylpyrazol-3-yl)hexan-1-one
CID 103133201
N-(1-amino-4-methylpentan-2-yl)-1-phenylpyrazole-3-carboxamide;hydrochloride
CID 119588721
N-(3-bromopentyl)-1-methylpyrazole-3-carboxamide
CID 103122894

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-1-methylpyrazole-3-carboxamide (CID 103122709) is N-(1-bromo-4-methylpentan-2-yl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-2-yl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-2-yl)-1-methylpyrazole-3-carboxamide is CC(C)CC(CBr)NC(=O)c1ccn(C)n1.
What is the InChIKey of N-(1-bromo-4-methylpentan-2-yl)-1-methylpyrazole-3-carboxamide?
The InChIKey is XUVCUGSPUMSFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O/c1-8(2)6-9(7-12)13-11(16)10-4-5-15(3)14-10/h4-5,8-9H,6-7H2,1-3H3,(H,13,16).
What are the key properties of N-(1-bromo-4-methylpentan-2-yl)-1-methylpyrazole-3-carboxamide?
N-(1-bromo-4-methylpentan-2-yl)-1-methylpyrazole-3-carboxamide has a molecular weight of 288.19 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-2-yl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 103122709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).