(4-bromo-3,3-dimethylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone

C10H14BrN3O — CID 130934480

IUPAC(4-bromo-3,3-dimethylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone
SMILESCC1(C)CN(C(=O)c2cn[nH]c2)CC1Br
InChIInChI=1S/C10H14BrN3O/c1-10(2)6-14(5-8(10)11)9(15)7-3-12-13-4-7/h3-4,8H,5-6H2,1-2H3,(H,12,13)
InChIKeyHOYSONIYXAHFJE-UHFFFAOYSA-N
MW272.15 g/mol
LogP1.66
Rot. Bonds1

About (4-bromo-3,3-dimethylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone

(4-bromo-3,3-dimethylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone (PubChem CID 130934480) has the molecular formula C10H14BrN3O and a molecular weight of 272.15 g/mol. Its IUPAC name is (4-bromo-3,3-dimethylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3,3-dimethylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone
PubChem CID130934480
Molecular FormulaC10H14BrN3O
Molecular Weight272.15 g/mol
Exact Mass271.03
IUPAC Name(4-bromo-3,3-dimethylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone
SMILESCC1(C)CN(C(=O)c2cn[nH]c2)CC1Br
InChIInChI=1S/C10H14BrN3O/c1-10(2)6-14(5-8(10)11)9(15)7-3-12-13-4-7/h3-4,8H,5-6H2,1-2H3,(H,12,13)
InChIKeyHOYSONIYXAHFJE-UHFFFAOYSA-N
XLogP1.66
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,3-dimethylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone?
The IUPAC name of (4-bromo-3,3-dimethylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone (CID 130934480) is (4-bromo-3,3-dimethylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone.
What is the SMILES notation for (4-bromo-3,3-dimethylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone?
The canonical SMILES for (4-bromo-3,3-dimethylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone is CC1(C)CN(C(=O)c2cn[nH]c2)CC1Br.
What is the InChIKey of (4-bromo-3,3-dimethylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone?
The InChIKey is HOYSONIYXAHFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O/c1-10(2)6-14(5-8(10)11)9(15)7-3-12-13-4-7/h3-4,8H,5-6H2,1-2H3,(H,12,13).
What are the key properties of (4-bromo-3,3-dimethylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone?
(4-bromo-3,3-dimethylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone has a molecular weight of 272.15 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,3-dimethylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 130934480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).