(5-bromo-1-methylpyrazol-4-yl)-(oxolan-3-yl)methanone

C9H11BrN2O2 — CID 131204047

IUPAC(5-bromo-1-methylpyrazol-4-yl)-(oxolan-3-yl)methanone
SMILESCn1ncc(C(=O)C2CCOC2)c1Br
InChIInChI=1S/C9H11BrN2O2/c1-12-9(10)7(4-11-12)8(13)6-2-3-14-5-6/h4,6H,2-3,5H2,1H3
InChIKeyQAKQGIRYHMOUFN-UHFFFAOYSA-N
MW259.10 g/mol
LogP1.40
Rot. Bonds2

About (5-bromo-1-methylpyrazol-4-yl)-(oxolan-3-yl)methanone

(5-bromo-1-methylpyrazol-4-yl)-(oxolan-3-yl)methanone (PubChem CID 131204047) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is (5-bromo-1-methylpyrazol-4-yl)-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name(5-bromo-1-methylpyrazol-4-yl)-(oxolan-3-yl)methanone
PubChem CID131204047
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name(5-bromo-1-methylpyrazol-4-yl)-(oxolan-3-yl)methanone
SMILESCn1ncc(C(=O)C2CCOC2)c1Br
InChIInChI=1S/C9H11BrN2O2/c1-12-9(10)7(4-11-12)8(13)6-2-3-14-5-6/h4,6H,2-3,5H2,1H3
InChIKeyQAKQGIRYHMOUFN-UHFFFAOYSA-N
XLogP1.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-1-methylpyrazol-5-yl)-(oxolan-3-yl)methanone
CID 114640590
(3-methyltriazol-4-yl)-(oxolan-3-yl)methanone
CID 114685879
(2-methyltriazol-4-yl)-(oxolan-3-yl)methanone
CID 130521398
5-bromo-1,3-dimethyl-6-(oxolane-3-carbonyl)benzimidazol-2-one
CID 62351836
(5-amino-1H-pyrazol-4-yl)-(oxolan-3-yl)methanone
CID 65360438
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(oxolan-3-yl)methanone
CID 114640598
(4-bromothiophen-3-yl)-(oxolan-3-yl)methanone
CID 79596493
cyclopropyl 5-bromo-1-methylpyrazole-4-carboxylate
CID 130616659
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone
CID 61272983
(1,3-dimethylpyrazol-4-yl)-(oxan-3-yl)methanone
CID 107138570
1-(5-bromo-1-methylpyrazol-4-yl)-2-cyclobutylethanone
CID 130877669
(2-bromo-3,4-difluorophenyl)-(oxolan-3-yl)methanone
CID 107538180

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-methylpyrazol-4-yl)-(oxolan-3-yl)methanone?
The IUPAC name of (5-bromo-1-methylpyrazol-4-yl)-(oxolan-3-yl)methanone (CID 131204047) is (5-bromo-1-methylpyrazol-4-yl)-(oxolan-3-yl)methanone.
What is the SMILES notation for (5-bromo-1-methylpyrazol-4-yl)-(oxolan-3-yl)methanone?
The canonical SMILES for (5-bromo-1-methylpyrazol-4-yl)-(oxolan-3-yl)methanone is Cn1ncc(C(=O)C2CCOC2)c1Br.
What is the InChIKey of (5-bromo-1-methylpyrazol-4-yl)-(oxolan-3-yl)methanone?
The InChIKey is QAKQGIRYHMOUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c1-12-9(10)7(4-11-12)8(13)6-2-3-14-5-6/h4,6H,2-3,5H2,1H3.
What are the key properties of (5-bromo-1-methylpyrazol-4-yl)-(oxolan-3-yl)methanone?
(5-bromo-1-methylpyrazol-4-yl)-(oxolan-3-yl)methanone has a molecular weight of 259.10 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-methylpyrazol-4-yl)-(oxolan-3-yl)methanone is sourced from PubChem (CID 131204047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).