1-(3-hydroxy-5-methyl-2-phenyl-3,4-dihydropyrazol-4-yl)-3,3-dimethylbutan-1-one

C16H22N2O2 — CID 101078248

IUPAC1-(3-hydroxy-5-methyl-2-phenyl-3,4-dihydropyrazol-4-yl)-3,3-dimethylbutan-1-one
SMILESCC1=NN(c2ccccc2)C(O)C1C(=O)CC(C)(C)C
InChIInChI=1S/C16H22N2O2/c1-11-14(13(19)10-16(2,3)4)15(20)18(17-11)12-8-6-5-7-9-12/h5-9,14-15,20H,10H2,1-4H3
InChIKeyIFNUFTRWZDRGSO-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.82
Rot. Bonds3

About 1-(3-hydroxy-5-methyl-2-phenyl-3,4-dihydropyrazol-4-yl)-3,3-dimethylbutan-1-one

1-(3-hydroxy-5-methyl-2-phenyl-3,4-dihydropyrazol-4-yl)-3,3-dimethylbutan-1-one (PubChem CID 101078248) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(3-hydroxy-5-methyl-2-phenyl-3,4-dihydropyrazol-4-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-5-methyl-2-phenyl-3,4-dihydropyrazol-4-yl)-3,3-dimethylbutan-1-one
PubChem CID101078248
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(3-hydroxy-5-methyl-2-phenyl-3,4-dihydropyrazol-4-yl)-3,3-dimethylbutan-1-one
SMILESCC1=NN(c2ccccc2)C(O)C1C(=O)CC(C)(C)C
InChIInChI=1S/C16H22N2O2/c1-11-14(13(19)10-16(2,3)4)15(20)18(17-11)12-8-6-5-7-9-12/h5-9,14-15,20H,10H2,1-4H3
InChIKeyIFNUFTRWZDRGSO-UHFFFAOYSA-N
XLogP2.82
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-5-methyl-2-phenyl-3,4-dihydropyrazol-4-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(3-hydroxy-5-methyl-2-phenyl-3,4-dihydropyrazol-4-yl)-3,3-dimethylbutan-1-one (CID 101078248) is 1-(3-hydroxy-5-methyl-2-phenyl-3,4-dihydropyrazol-4-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(3-hydroxy-5-methyl-2-phenyl-3,4-dihydropyrazol-4-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(3-hydroxy-5-methyl-2-phenyl-3,4-dihydropyrazol-4-yl)-3,3-dimethylbutan-1-one is CC1=NN(c2ccccc2)C(O)C1C(=O)CC(C)(C)C.
What is the InChIKey of 1-(3-hydroxy-5-methyl-2-phenyl-3,4-dihydropyrazol-4-yl)-3,3-dimethylbutan-1-one?
The InChIKey is IFNUFTRWZDRGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11-14(13(19)10-16(2,3)4)15(20)18(17-11)12-8-6-5-7-9-12/h5-9,14-15,20H,10H2,1-4H3.
What are the key properties of 1-(3-hydroxy-5-methyl-2-phenyl-3,4-dihydropyrazol-4-yl)-3,3-dimethylbutan-1-one?
1-(3-hydroxy-5-methyl-2-phenyl-3,4-dihydropyrazol-4-yl)-3,3-dimethylbutan-1-one has a molecular weight of 274.36 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-5-methyl-2-phenyl-3,4-dihydropyrazol-4-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 101078248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).