(3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone

C11H16BrN3O — CID 80677421

IUPAC(3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2CCC(Br)C2)n(C)n1
InChIInChI=1S/C11H16BrN3O/c1-3-9-6-10(14(2)13-9)11(16)15-5-4-8(12)7-15/h6,8H,3-5,7H2,1-2H3
InChIKeyXBHMNPOKASXPBX-UHFFFAOYSA-N
MW286.17 g/mol
LogP1.59
Rot. Bonds2

About (3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone

(3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone (PubChem CID 80677421) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is (3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name(3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
PubChem CID80677421
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name(3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2CCC(Br)C2)n(C)n1
InChIInChI=1S/C11H16BrN3O/c1-3-9-6-10(14(2)13-9)11(16)15-5-4-8(12)7-15/h6,8H,3-5,7H2,1-2H3
InChIKeyXBHMNPOKASXPBX-UHFFFAOYSA-N
XLogP1.59
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The IUPAC name of (3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone (CID 80677421) is (3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for (3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for (3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone is CCc1cc(C(=O)N2CCC(Br)C2)n(C)n1.
What is the InChIKey of (3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The InChIKey is XBHMNPOKASXPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-3-9-6-10(14(2)13-9)11(16)15-5-4-8(12)7-15/h6,8H,3-5,7H2,1-2H3.
What are the key properties of (3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone?
(3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone has a molecular weight of 286.17 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 80677421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).