5-(3-methyl-2-oxobutyl)-2-phenyl-1H-pyrazol-3-one

C14H16N2O2 — CID 70931304

IUPAC5-(3-methyl-2-oxobutyl)-2-phenyl-1H-pyrazol-3-one
SMILESCC(C)C(=O)Cc1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C14H16N2O2/c1-10(2)13(17)8-11-9-14(18)16(15-11)12-6-4-3-5-7-12/h3-7,9-10,15H,8H2,1-2H3
InChIKeyBNQOHPBYIOEXJI-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.93
Rot. Bonds4

About 5-(3-methyl-2-oxobutyl)-2-phenyl-1H-pyrazol-3-one

5-(3-methyl-2-oxobutyl)-2-phenyl-1H-pyrazol-3-one (PubChem CID 70931304) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 5-(3-methyl-2-oxobutyl)-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(3-methyl-2-oxobutyl)-2-phenyl-1H-pyrazol-3-one
PubChem CID70931304
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name5-(3-methyl-2-oxobutyl)-2-phenyl-1H-pyrazol-3-one
SMILESCC(C)C(=O)Cc1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C14H16N2O2/c1-10(2)13(17)8-11-9-14(18)16(15-11)12-6-4-3-5-7-12/h3-7,9-10,15H,8H2,1-2H3
InChIKeyBNQOHPBYIOEXJI-UHFFFAOYSA-N
XLogP1.93
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-2-oxobutyl)-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-(3-methyl-2-oxobutyl)-2-phenyl-1H-pyrazol-3-one (CID 70931304) is 5-(3-methyl-2-oxobutyl)-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(3-methyl-2-oxobutyl)-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-(3-methyl-2-oxobutyl)-2-phenyl-1H-pyrazol-3-one is CC(C)C(=O)Cc1cc(=O)n(-c2ccccc2)[nH]1.
What is the InChIKey of 5-(3-methyl-2-oxobutyl)-2-phenyl-1H-pyrazol-3-one?
The InChIKey is BNQOHPBYIOEXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10(2)13(17)8-11-9-14(18)16(15-11)12-6-4-3-5-7-12/h3-7,9-10,15H,8H2,1-2H3.
What are the key properties of 5-(3-methyl-2-oxobutyl)-2-phenyl-1H-pyrazol-3-one?
5-(3-methyl-2-oxobutyl)-2-phenyl-1H-pyrazol-3-one has a molecular weight of 244.29 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-2-oxobutyl)-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 70931304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).