4-(4-bromooxan-2-yl)-1-methylpyrazole

C9H13BrN2O — CID 157045046

IUPAC4-(4-bromooxan-2-yl)-1-methylpyrazole
SMILESCn1cc(C2CC(Br)CCO2)cn1
InChIInChI=1S/C9H13BrN2O/c1-12-6-7(5-11-12)9-4-8(10)2-3-13-9/h5-6,8-9H,2-4H2,1H3
InChIKeySBJDPZIQASWNNO-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.04
Rot. Bonds1

About 4-(4-bromooxan-2-yl)-1-methylpyrazole

4-(4-bromooxan-2-yl)-1-methylpyrazole (PubChem CID 157045046) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 4-(4-bromooxan-2-yl)-1-methylpyrazole.

Molecular Properties

Compound Name4-(4-bromooxan-2-yl)-1-methylpyrazole
PubChem CID157045046
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name4-(4-bromooxan-2-yl)-1-methylpyrazole
SMILESCn1cc(C2CC(Br)CCO2)cn1
InChIInChI=1S/C9H13BrN2O/c1-12-6-7(5-11-12)9-4-8(10)2-3-13-9/h5-6,8-9H,2-4H2,1H3
InChIKeySBJDPZIQASWNNO-UHFFFAOYSA-N
XLogP2.04
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[(2R)-oxiran-2-yl]pyrazole
CID 83129463
1-methyl-4-(3,4,5,6-tetrahydro-2H-pyran-4-id-2-yl)pyrazole;zinc
CID 175423352
(2R)-4-methyl-2-(1-methylpyrazol-4-yl)morpholine
CID 176675688
2-chloro-N-[2-(1-methylpyrazol-4-yl)oxan-4-yl]acetamide
CID 146094430
ethane;2-(1-methylpyrazol-4-yl)morpholine
CID 177151428
(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-amine;dihydrochloride
CID 86775431
(2S)-2-(1-methylpyrazol-4-yl)-1,4-oxazepane
CID 96749778
2,3-dimethyl-N-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]benzamide
CID 125419795
N-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-3-nitropyridin-2-amine
CID 126823574
6-bromo-N-[2-(1-methylpyrazol-4-yl)oxan-4-yl]quinazolin-4-amine
CID 167967292
2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde
CID 130815204
2-(1-methylpyrazol-4-yl)-4-(5-methylpyrimidin-2-yl)morpholine
CID 133404065

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromooxan-2-yl)-1-methylpyrazole?
The IUPAC name of 4-(4-bromooxan-2-yl)-1-methylpyrazole (CID 157045046) is 4-(4-bromooxan-2-yl)-1-methylpyrazole.
What is the SMILES notation for 4-(4-bromooxan-2-yl)-1-methylpyrazole?
The canonical SMILES for 4-(4-bromooxan-2-yl)-1-methylpyrazole is Cn1cc(C2CC(Br)CCO2)cn1.
What is the InChIKey of 4-(4-bromooxan-2-yl)-1-methylpyrazole?
The InChIKey is SBJDPZIQASWNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-12-6-7(5-11-12)9-4-8(10)2-3-13-9/h5-6,8-9H,2-4H2,1H3.
What are the key properties of 4-(4-bromooxan-2-yl)-1-methylpyrazole?
4-(4-bromooxan-2-yl)-1-methylpyrazole has a molecular weight of 245.12 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromooxan-2-yl)-1-methylpyrazole is sourced from PubChem (CID 157045046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).