1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-ethylphenoxy)propan-1-one

C16H20F2N2O3 — CID 17376295

IUPAC1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-ethylphenoxy)propan-1-one
SMILESCCc1ccc(OC(C)C(=O)N2N=C(C)CC2(O)C(F)F)cc1
InChIInChI=1S/C16H20F2N2O3/c1-4-12-5-7-13(8-6-12)23-11(3)14(21)20-16(22,15(17)18)9-10(2)19-20/h5-8,11,15,22H,4,9H2,1-3H3
InChIKeySTGJQSNAOHACSI-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.58
Rot. Bonds5

About 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-ethylphenoxy)propan-1-one

1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-ethylphenoxy)propan-1-one (PubChem CID 17376295) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-ethylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-ethylphenoxy)propan-1-one
PubChem CID17376295
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-ethylphenoxy)propan-1-one
SMILESCCc1ccc(OC(C)C(=O)N2N=C(C)CC2(O)C(F)F)cc1
InChIInChI=1S/C16H20F2N2O3/c1-4-12-5-7-13(8-6-12)23-11(3)14(21)20-16(22,15(17)18)9-10(2)19-20/h5-8,11,15,22H,4,9H2,1-3H3
InChIKeySTGJQSNAOHACSI-UHFFFAOYSA-N
XLogP2.58
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-ethylphenoxy)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(4-ethylphenoxy)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
CID 40618945
(2S)-1-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one
CID 40642230
2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981285
1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one
CID 146086073
2-(4-ethylphenoxy)pentan-3-one
CID 64866307
1-(4-aminopiperidin-1-yl)-2-(4-ethylphenoxy)propan-1-one
CID 82043331
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-ethylphenoxy)propan-1-one
CID 51704521
N-cyclopropyl-2-(4-ethylphenoxy)propanamide
CID 60625156
1-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 40610148
[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
CID 19582863
1-[2-(4-ethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 54793784
(2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 124683688

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-ethylphenoxy)propan-1-one?
The IUPAC name of 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-ethylphenoxy)propan-1-one (CID 17376295) is 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-ethylphenoxy)propan-1-one.
What is the SMILES notation for 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-ethylphenoxy)propan-1-one?
The canonical SMILES for 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-ethylphenoxy)propan-1-one is CCc1ccc(OC(C)C(=O)N2N=C(C)CC2(O)C(F)F)cc1.
What is the InChIKey of 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-ethylphenoxy)propan-1-one?
The InChIKey is STGJQSNAOHACSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-4-12-5-7-13(8-6-12)23-11(3)14(21)20-16(22,15(17)18)9-10(2)19-20/h5-8,11,15,22H,4,9H2,1-3H3.
What are the key properties of 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-ethylphenoxy)propan-1-one?
1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-ethylphenoxy)propan-1-one has a molecular weight of 326.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-ethylphenoxy)propan-1-one is sourced from PubChem (CID 17376295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).