(E)-1-(2-propylpyrazol-3-yl)but-2-en-1-one

C10H14N2O — CID 103453337

IUPAC(E)-1-(2-propylpyrazol-3-yl)but-2-en-1-one
SMILESC/C=C/C(=O)c1ccnn1CCC
InChIInChI=1S/C10H14N2O/c1-3-5-10(13)9-6-7-11-12(9)8-4-2/h3,5-7H,4,8H2,1-2H3/b5-3+
InChIKeySPQCZZQFRCGFKZ-HWKANZROSA-N
MW178.24 g/mol
LogP2.05
Rot. Bonds4

About (E)-1-(2-propylpyrazol-3-yl)but-2-en-1-one

(E)-1-(2-propylpyrazol-3-yl)but-2-en-1-one (PubChem CID 103453337) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is (E)-1-(2-propylpyrazol-3-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-propylpyrazol-3-yl)but-2-en-1-one
PubChem CID103453337
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name(E)-1-(2-propylpyrazol-3-yl)but-2-en-1-one
SMILESC/C=C/C(=O)c1ccnn1CCC
InChIInChI=1S/C10H14N2O/c1-3-5-10(13)9-6-7-11-12(9)8-4-2/h3,5-7H,4,8H2,1-2H3/b5-3+
InChIKeySPQCZZQFRCGFKZ-HWKANZROSA-N
XLogP2.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 52.05
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-(2-propylpyrazol-3-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(2-propylpyrazol-3-yl)but-2-en-1-one (CID 103453337) is (E)-1-(2-propylpyrazol-3-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2-propylpyrazol-3-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(2-propylpyrazol-3-yl)but-2-en-1-one is C/C=C/C(=O)c1ccnn1CCC.
What is the InChIKey of (E)-1-(2-propylpyrazol-3-yl)but-2-en-1-one?
The InChIKey is SPQCZZQFRCGFKZ-HWKANZROSA-N. The full InChI is InChI=1S/C10H14N2O/c1-3-5-10(13)9-6-7-11-12(9)8-4-2/h3,5-7H,4,8H2,1-2H3/b5-3+.
What are the key properties of (E)-1-(2-propylpyrazol-3-yl)but-2-en-1-one?
(E)-1-(2-propylpyrazol-3-yl)but-2-en-1-one has a molecular weight of 178.24 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-propylpyrazol-3-yl)but-2-en-1-one is sourced from PubChem (CID 103453337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).