(4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one

C14H16N2O2 — CID 124577604

IUPAC(4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCCCC(=O)[C@@H]1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C14H16N2O2/c1-3-7-12(17)13-10(2)15-16(14(13)18)11-8-5-4-6-9-11/h4-6,8-9,13H,3,7H2,1-2H3/t13-/m1/s1
InChIKeyDGINUZKPVPBSRB-CYBMUJFWSA-N
MW244.29 g/mol
LogP2.39
Rot. Bonds4

About (4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one

(4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 124577604) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID124577604
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCCCC(=O)[C@@H]1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C14H16N2O2/c1-3-7-12(17)13-10(2)15-16(14(13)18)11-8-5-4-6-9-11/h4-6,8-9,13H,3,7H2,1-2H3/t13-/m1/s1
InChIKeyDGINUZKPVPBSRB-CYBMUJFWSA-N
XLogP2.39
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of (4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 124577604) is (4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for (4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for (4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one is CCCC(=O)[C@@H]1C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of (4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is DGINUZKPVPBSRB-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-7-12(17)13-10(2)15-16(14(13)18)11-8-5-4-6-9-11/h4-6,8-9,13H,3,7H2,1-2H3/t13-/m1/s1.
What are the key properties of (4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one?
(4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 244.29 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 124577604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).