1-(4-bromo-1-ethylpyrazol-5-yl)-3-cyclohexylpropan-1-one

C14H21BrN2O — CID 115803375

IUPAC1-(4-bromo-1-ethylpyrazol-5-yl)-3-cyclohexylpropan-1-one
SMILESCCn1ncc(Br)c1C(=O)CCC1CCCCC1
InChIInChI=1S/C14H21BrN2O/c1-2-17-14(12(15)10-16-17)13(18)9-8-11-6-4-3-5-7-11/h10-11H,2-9H2,1H3
InChIKeyVLHZRKRQDQIQTA-UHFFFAOYSA-N
MW313.24 g/mol
LogP4.21
Rot. Bonds5

About 1-(4-bromo-1-ethylpyrazol-5-yl)-3-cyclohexylpropan-1-one

1-(4-bromo-1-ethylpyrazol-5-yl)-3-cyclohexylpropan-1-one (PubChem CID 115803375) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrazol-5-yl)-3-cyclohexylpropan-1-one.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrazol-5-yl)-3-cyclohexylpropan-1-one
PubChem CID115803375
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name1-(4-bromo-1-ethylpyrazol-5-yl)-3-cyclohexylpropan-1-one
SMILESCCn1ncc(Br)c1C(=O)CCC1CCCCC1
InChIInChI=1S/C14H21BrN2O/c1-2-17-14(12(15)10-16-17)13(18)9-8-11-6-4-3-5-7-11/h10-11H,2-9H2,1H3
InChIKeyVLHZRKRQDQIQTA-UHFFFAOYSA-N
XLogP4.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-3-cyclohexylpropan-1-one?
The IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-3-cyclohexylpropan-1-one (CID 115803375) is 1-(4-bromo-1-ethylpyrazol-5-yl)-3-cyclohexylpropan-1-one.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrazol-5-yl)-3-cyclohexylpropan-1-one?
The canonical SMILES for 1-(4-bromo-1-ethylpyrazol-5-yl)-3-cyclohexylpropan-1-one is CCn1ncc(Br)c1C(=O)CCC1CCCCC1.
What is the InChIKey of 1-(4-bromo-1-ethylpyrazol-5-yl)-3-cyclohexylpropan-1-one?
The InChIKey is VLHZRKRQDQIQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-2-17-14(12(15)10-16-17)13(18)9-8-11-6-4-3-5-7-11/h10-11H,2-9H2,1H3.
What are the key properties of 1-(4-bromo-1-ethylpyrazol-5-yl)-3-cyclohexylpropan-1-one?
1-(4-bromo-1-ethylpyrazol-5-yl)-3-cyclohexylpropan-1-one has a molecular weight of 313.24 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethylpyrazol-5-yl)-3-cyclohexylpropan-1-one is sourced from PubChem (CID 115803375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).