(2-benzoyl-3-hydroxy-4,4,5-trimethylpyrazol-3-yl)methyl acetate

C16H20N2O4 — CID 14910390

IUPAC(2-benzoyl-3-hydroxy-4,4,5-trimethylpyrazol-3-yl)methyl acetate
SMILESCC(=O)OCC1(O)N(C(=O)c2ccccc2)N=C(C)C1(C)C
InChIInChI=1S/C16H20N2O4/c1-11-15(3,4)16(21,10-22-12(2)19)18(17-11)14(20)13-8-6-5-7-9-13/h5-9,21H,10H2,1-4H3
InChIKeyRWEIAUWAOZWKLH-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.80
Rot. Bonds3

About (2-benzoyl-3-hydroxy-4,4,5-trimethylpyrazol-3-yl)methyl acetate

(2-benzoyl-3-hydroxy-4,4,5-trimethylpyrazol-3-yl)methyl acetate (PubChem CID 14910390) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (2-benzoyl-3-hydroxy-4,4,5-trimethylpyrazol-3-yl)methyl acetate.

Molecular Properties

Compound Name(2-benzoyl-3-hydroxy-4,4,5-trimethylpyrazol-3-yl)methyl acetate
PubChem CID14910390
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(2-benzoyl-3-hydroxy-4,4,5-trimethylpyrazol-3-yl)methyl acetate
SMILESCC(=O)OCC1(O)N(C(=O)c2ccccc2)N=C(C)C1(C)C
InChIInChI=1S/C16H20N2O4/c1-11-15(3,4)16(21,10-22-12(2)19)18(17-11)14(20)13-8-6-5-7-9-13/h5-9,21H,10H2,1-4H3
InChIKeyRWEIAUWAOZWKLH-UHFFFAOYSA-N
XLogP1.80
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone
CID 3101234
phenyl-(4,4,5-trimethyl-3,5-diphenylpyrazol-1-yl)methanone
CID 14639201
[(5R)-5-hydroxy-5-methyl-3-phenyl-4H-pyrazol-1-yl]-phenylmethanone
CID 51426988
[(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 126009084
[(5S)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-phenylmethanone
CID 781848
diphenylmethanimine;ethyl acetate
CID 174383582
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
[(5S)-5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1387344
[(5R)-5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1387345
[(4S)-2-(4-tert-butylbenzoyl)-4-methyl-3-oxo-1-phenylpyrazolidin-4-yl]methyl acetate
CID 7035367
[(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 685721

Frequently Asked Questions

What is the IUPAC name of (2-benzoyl-3-hydroxy-4,4,5-trimethylpyrazol-3-yl)methyl acetate?
The IUPAC name of (2-benzoyl-3-hydroxy-4,4,5-trimethylpyrazol-3-yl)methyl acetate (CID 14910390) is (2-benzoyl-3-hydroxy-4,4,5-trimethylpyrazol-3-yl)methyl acetate.
What is the SMILES notation for (2-benzoyl-3-hydroxy-4,4,5-trimethylpyrazol-3-yl)methyl acetate?
The canonical SMILES for (2-benzoyl-3-hydroxy-4,4,5-trimethylpyrazol-3-yl)methyl acetate is CC(=O)OCC1(O)N(C(=O)c2ccccc2)N=C(C)C1(C)C.
What is the InChIKey of (2-benzoyl-3-hydroxy-4,4,5-trimethylpyrazol-3-yl)methyl acetate?
The InChIKey is RWEIAUWAOZWKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-11-15(3,4)16(21,10-22-12(2)19)18(17-11)14(20)13-8-6-5-7-9-13/h5-9,21H,10H2,1-4H3.
What are the key properties of (2-benzoyl-3-hydroxy-4,4,5-trimethylpyrazol-3-yl)methyl acetate?
(2-benzoyl-3-hydroxy-4,4,5-trimethylpyrazol-3-yl)methyl acetate has a molecular weight of 304.35 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyl-3-hydroxy-4,4,5-trimethylpyrazol-3-yl)methyl acetate is sourced from PubChem (CID 14910390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).