1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone

C17H20F4N2O4 — CID 998702

IUPAC1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)cc1OCC
InChIInChI=1S/C17H20F4N2O4/c1-3-26-12-6-5-10(7-13(12)27-4-2)8-14(24)23-17(25,16(20)21)9-11(22-23)15(18)19/h5-7,15-16,25H,3-4,8-9H2,1-2H3/t17-/m1/s1
InChIKeyHTNDAALRCHWYLT-QGZVFWFLSA-N
MW392.35 g/mol
LogP2.83
Rot. Bonds8

About 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone

1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone (PubChem CID 998702) has the molecular formula C17H20F4N2O4 and a molecular weight of 392.35 g/mol. Its IUPAC name is 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone
PubChem CID998702
Molecular FormulaC17H20F4N2O4
Molecular Weight392.35 g/mol
Exact Mass392.14
IUPAC Name1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)cc1OCC
InChIInChI=1S/C17H20F4N2O4/c1-3-26-12-6-5-10(7-13(12)27-4-2)8-14(24)23-17(25,16(20)21)9-11(22-23)15(18)19/h5-7,15-16,25H,3-4,8-9H2,1-2H3/t17-/m1/s1
InChIKeyHTNDAALRCHWYLT-QGZVFWFLSA-N
XLogP2.83
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone
CID 4061425
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methanone
CID 999110
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone
CID 4766137
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-propylphenoxy)methyl]furan-2-yl]methanone
CID 1000203
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3,4-dimethylphenyl)methanone
CID 4142117
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-pyridin-2-ylmethanone
CID 4657057
2-(3-ethoxy-4-propoxyphenyl)acetate
CID 7139426
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-naphthalen-1-ylmethanone
CID 40729524
1-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 40610148
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 4773529
2-(3,4-diethoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 19572435
N-[(3,4-diethoxyphenyl)methyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19519475

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone?
The IUPAC name of 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone (CID 998702) is 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone?
The canonical SMILES for 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone is CCOc1ccc(CC(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)cc1OCC.
What is the InChIKey of 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone?
The InChIKey is HTNDAALRCHWYLT-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H20F4N2O4/c1-3-26-12-6-5-10(7-13(12)27-4-2)8-14(24)23-17(25,16(20)21)9-11(22-23)15(18)19/h5-7,15-16,25H,3-4,8-9H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone?
1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone has a molecular weight of 392.35 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone is sourced from PubChem (CID 998702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).