(E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)pent-2-en-1-one

C10H13BrN2O — CID 101229301

IUPAC(E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)pent-2-en-1-one
SMILESCC/C=C/C(=O)n1nc(C)c(Br)c1C
InChIInChI=1S/C10H13BrN2O/c1-4-5-6-9(14)13-8(3)10(11)7(2)12-13/h5-6H,4H2,1-3H3/b6-5+
InChIKeyHGUBMDGBOWVWGG-AATRIKPKSA-N
MW257.13 g/mol
LogP2.87
Rot. Bonds2

About (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)pent-2-en-1-one

(E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)pent-2-en-1-one (PubChem CID 101229301) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)pent-2-en-1-one
PubChem CID101229301
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name(E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)pent-2-en-1-one
SMILESCC/C=C/C(=O)n1nc(C)c(Br)c1C
InChIInChI=1S/C10H13BrN2O/c1-4-5-6-9(14)13-8(3)10(11)7(2)12-13/h5-6H,4H2,1-3H3/b6-5+
InChIKeyHGUBMDGBOWVWGG-AATRIKPKSA-N
XLogP2.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.87
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 (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)pent-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)pent-2-en-1-one (CID 101229301) is (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)pent-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)pent-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)pent-2-en-1-one is CC/C=C/C(=O)n1nc(C)c(Br)c1C.
What is the InChIKey of (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)pent-2-en-1-one?
The InChIKey is HGUBMDGBOWVWGG-AATRIKPKSA-N. The full InChI is InChI=1S/C10H13BrN2O/c1-4-5-6-9(14)13-8(3)10(11)7(2)12-13/h5-6H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)pent-2-en-1-one?
(E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)pent-2-en-1-one has a molecular weight of 257.13 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)pent-2-en-1-one is sourced from PubChem (CID 101229301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).