3-(3-bromo-1-methylpyrazol-5-yl)-4-methylcyclohexan-1-one

C11H15BrN2O — CID 165497108

IUPAC3-(3-bromo-1-methylpyrazol-5-yl)-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)CC1c1cc(Br)nn1C
InChIInChI=1S/C11H15BrN2O/c1-7-3-4-8(15)5-9(7)10-6-11(12)13-14(10)2/h6-7,9H,3-5H2,1-2H3
InChIKeySYCWFJBHJVGSMK-UHFFFAOYSA-N
MW271.16 g/mol
LogP2.66
Rot. Bonds1

About 3-(3-bromo-1-methylpyrazol-5-yl)-4-methylcyclohexan-1-one

3-(3-bromo-1-methylpyrazol-5-yl)-4-methylcyclohexan-1-one (PubChem CID 165497108) has the molecular formula C11H15BrN2O and a molecular weight of 271.16 g/mol. Its IUPAC name is 3-(3-bromo-1-methylpyrazol-5-yl)-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name3-(3-bromo-1-methylpyrazol-5-yl)-4-methylcyclohexan-1-one
PubChem CID165497108
Molecular FormulaC11H15BrN2O
Molecular Weight271.16 g/mol
Exact Mass270.04
IUPAC Name3-(3-bromo-1-methylpyrazol-5-yl)-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)CC1c1cc(Br)nn1C
InChIInChI=1S/C11H15BrN2O/c1-7-3-4-8(15)5-9(7)10-6-11(12)13-14(10)2/h6-7,9H,3-5H2,1-2H3
InChIKeySYCWFJBHJVGSMK-UHFFFAOYSA-N
XLogP2.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1-methylpyrazol-5-yl)-4-methylcyclohexan-1-one?
The IUPAC name of 3-(3-bromo-1-methylpyrazol-5-yl)-4-methylcyclohexan-1-one (CID 165497108) is 3-(3-bromo-1-methylpyrazol-5-yl)-4-methylcyclohexan-1-one.
What is the SMILES notation for 3-(3-bromo-1-methylpyrazol-5-yl)-4-methylcyclohexan-1-one?
The canonical SMILES for 3-(3-bromo-1-methylpyrazol-5-yl)-4-methylcyclohexan-1-one is CC1CCC(=O)CC1c1cc(Br)nn1C.
What is the InChIKey of 3-(3-bromo-1-methylpyrazol-5-yl)-4-methylcyclohexan-1-one?
The InChIKey is SYCWFJBHJVGSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O/c1-7-3-4-8(15)5-9(7)10-6-11(12)13-14(10)2/h6-7,9H,3-5H2,1-2H3.
What are the key properties of 3-(3-bromo-1-methylpyrazol-5-yl)-4-methylcyclohexan-1-one?
3-(3-bromo-1-methylpyrazol-5-yl)-4-methylcyclohexan-1-one has a molecular weight of 271.16 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1-methylpyrazol-5-yl)-4-methylcyclohexan-1-one is sourced from PubChem (CID 165497108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).