1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclohexylidenepropan-2-one

C14H19BrN2O — CID 103457727

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclohexylidenepropan-2-one
SMILESCc1nn(C)c(CC(=O)C=C2CCCCC2)c1Br
InChIInChI=1S/C14H19BrN2O/c1-10-14(15)13(17(2)16-10)9-12(18)8-11-6-4-3-5-7-11/h8H,3-7,9H2,1-2H3
InChIKeyGMHVXKNKPFCABR-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.49
Rot. Bonds3

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclohexylidenepropan-2-one

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclohexylidenepropan-2-one (PubChem CID 103457727) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclohexylidenepropan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclohexylidenepropan-2-one
PubChem CID103457727
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclohexylidenepropan-2-one
SMILESCc1nn(C)c(CC(=O)C=C2CCCCC2)c1Br
InChIInChI=1S/C14H19BrN2O/c1-10-14(15)13(17(2)16-10)9-12(18)8-11-6-4-3-5-7-11/h8H,3-7,9H2,1-2H3
InChIKeyGMHVXKNKPFCABR-UHFFFAOYSA-N
XLogP3.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclohexylidenepropan-2-one?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclohexylidenepropan-2-one (CID 103457727) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclohexylidenepropan-2-one.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclohexylidenepropan-2-one?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclohexylidenepropan-2-one is Cc1nn(C)c(CC(=O)C=C2CCCCC2)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclohexylidenepropan-2-one?
The InChIKey is GMHVXKNKPFCABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-10-14(15)13(17(2)16-10)9-12(18)8-11-6-4-3-5-7-11/h8H,3-7,9H2,1-2H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclohexylidenepropan-2-one?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclohexylidenepropan-2-one has a molecular weight of 311.22 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclohexylidenepropan-2-one is sourced from PubChem (CID 103457727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).