2-butan-2-yl-5-phenyl-4H-pyrazol-3-one

C13H16N2O — CID 61273277

IUPAC2-butan-2-yl-5-phenyl-4H-pyrazol-3-one
SMILESCCC(C)N1N=C(c2ccccc2)CC1=O
InChIInChI=1S/C13H16N2O/c1-3-10(2)15-13(16)9-12(14-15)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyMZYQUPAXNMOGAV-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.42
Rot. Bonds3

About 2-butan-2-yl-5-phenyl-4H-pyrazol-3-one

2-butan-2-yl-5-phenyl-4H-pyrazol-3-one (PubChem CID 61273277) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-butan-2-yl-5-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-butan-2-yl-5-phenyl-4H-pyrazol-3-one
PubChem CID61273277
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-butan-2-yl-5-phenyl-4H-pyrazol-3-one
SMILESCCC(C)N1N=C(c2ccccc2)CC1=O
InChIInChI=1S/C13H16N2O/c1-3-10(2)15-13(16)9-12(14-15)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyMZYQUPAXNMOGAV-UHFFFAOYSA-N
XLogP2.42
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-acetyl-3,5-diphenyl-4,5-dihydro-(1H)-pyrazole
CID 207753
(S)-2,2-Dimethyl-1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)propan-1-one
CID 122703613
1-Benzyl-3-methyl-2-pyrazolin-5-one
CID 70349
Cyclohexyl(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)methanone
CID 3078480
1-(3,5-Diphenyl-4,5-dihydro-pyrazol-1-yl)-propan-1-one
CID 3095456
2-Ethyl-6-phenyl-4,5-dihydro-2H-pyridazin-3-one
CID 814967
N-cyclopentyl-3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanamide
CID 6624453
N-butyl-3-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)propanamide
CID 15992445
Cyclopentyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 122703585
GSK963 Racemate
CID 122703691
2-Methyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 122703716
3H-Indeno(1,2-c)pyridazin-3-one, 2,4,4a,5-tetrahydro-2-methyl-
CID 3052619

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-phenyl-4H-pyrazol-3-one?
The IUPAC name of 2-butan-2-yl-5-phenyl-4H-pyrazol-3-one (CID 61273277) is 2-butan-2-yl-5-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-butan-2-yl-5-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 2-butan-2-yl-5-phenyl-4H-pyrazol-3-one is CCC(C)N1N=C(c2ccccc2)CC1=O.
What is the InChIKey of 2-butan-2-yl-5-phenyl-4H-pyrazol-3-one?
The InChIKey is MZYQUPAXNMOGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-10(2)15-13(16)9-12(14-15)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 2-butan-2-yl-5-phenyl-4H-pyrazol-3-one?
2-butan-2-yl-5-phenyl-4H-pyrazol-3-one has a molecular weight of 216.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 61273277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).