1-[(5S)-5-(1,1-difluoroethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-phenylpropan-1-one

C15H18F2N2O2 — CID 126340789

IUPAC1-[(5S)-5-(1,1-difluoroethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-phenylpropan-1-one
SMILESCC1=NN(C(=O)CCc2ccccc2)[C@@](O)(C(C)(F)F)C1
InChIInChI=1S/C15H18F2N2O2/c1-11-10-15(21,14(2,16)17)19(18-11)13(20)9-8-12-6-4-3-5-7-12/h3-7,21H,8-10H2,1-2H3/t15-/m0/s1
InChIKeyHVYWDTVVMOOBST-HNNXBMFYSA-N
MW296.32 g/mol
LogP2.57
Rot. Bonds4

About 1-[(5S)-5-(1,1-difluoroethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-phenylpropan-1-one

1-[(5S)-5-(1,1-difluoroethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-phenylpropan-1-one (PubChem CID 126340789) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-[(5S)-5-(1,1-difluoroethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(5S)-5-(1,1-difluoroethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-phenylpropan-1-one
PubChem CID126340789
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name1-[(5S)-5-(1,1-difluoroethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-phenylpropan-1-one
SMILESCC1=NN(C(=O)CCc2ccccc2)[C@@](O)(C(C)(F)F)C1
InChIInChI=1S/C15H18F2N2O2/c1-11-10-15(21,14(2,16)17)19(18-11)13(20)9-8-12-6-4-3-5-7-12/h3-7,21H,8-10H2,1-2H3/t15-/m0/s1
InChIKeyHVYWDTVVMOOBST-HNNXBMFYSA-N
XLogP2.57
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5S)-5-(1,1-difluoroethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-phenylpropan-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

1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 781829
1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 126062964
1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(4-phenylpiperazin-1-ium-1-yl)propan-1-one
CID 7764983
[(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 126009084
(2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 1093085
1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 1005103
1-[(5R)-5-hydroxy-5-thiophen-2-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 7437862
1-[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 92849273
1-[(5S)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 92849274
1-[(5R)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 1322147
1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 2916844
1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 1050391

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-(1,1-difluoroethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(5S)-5-(1,1-difluoroethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-phenylpropan-1-one (CID 126340789) is 1-[(5S)-5-(1,1-difluoroethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(5S)-5-(1,1-difluoroethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(5S)-5-(1,1-difluoroethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-phenylpropan-1-one is CC1=NN(C(=O)CCc2ccccc2)[C@@](O)(C(C)(F)F)C1.
What is the InChIKey of 1-[(5S)-5-(1,1-difluoroethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-phenylpropan-1-one?
The InChIKey is HVYWDTVVMOOBST-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18F2N2O2/c1-11-10-15(21,14(2,16)17)19(18-11)13(20)9-8-12-6-4-3-5-7-12/h3-7,21H,8-10H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(5S)-5-(1,1-difluoroethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-phenylpropan-1-one?
1-[(5S)-5-(1,1-difluoroethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-phenylpropan-1-one has a molecular weight of 296.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-(1,1-difluoroethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 126340789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).