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

C13H10Cl2F4N2O2 — CID 4748136

IUPAC1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1NC(C(F)F)=CC1(O)C(F)F
InChIInChI=1S/C13H10Cl2F4N2O2/c14-7-2-1-6(3-8(7)15)4-10(22)21-13(23,12(18)19)5-9(20-21)11(16)17/h1-3,5,11-12,20,23H,4H2
InChIKeyKITVKODSYQJRAU-UHFFFAOYSA-N
MW373.13 g/mol
LogP2.99
Rot. Bonds4

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

1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-(3,4-dichlorophenyl)ethanone (PubChem CID 4748136) has the molecular formula C13H10Cl2F4N2O2 and a molecular weight of 373.13 g/mol. Its IUPAC name is 1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-(3,4-dichlorophenyl)ethanone
PubChem CID4748136
Molecular FormulaC13H10Cl2F4N2O2
Molecular Weight373.13 g/mol
Exact Mass372.01
IUPAC Name1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1NC(C(F)F)=CC1(O)C(F)F
InChIInChI=1S/C13H10Cl2F4N2O2/c14-7-2-1-6(3-8(7)15)4-10(22)21-13(23,12(18)19)5-9(20-21)11(16)17/h1-3,5,11-12,20,23H,4H2
InChIKeyKITVKODSYQJRAU-UHFFFAOYSA-N
XLogP2.99
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.13
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-chlorophenyl)methanone
CID 1726857
[(3R)-5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-chlorophenyl)methanone
CID 1726858
(4-chlorophenyl)-[(3S)-3-hydroxy-3,5-bis(trifluoromethyl)-1H-pyrazol-2-yl]methanone
CID 1915771
(4-chlorophenyl)-[(3R)-3-hydroxy-3,5-bis(trifluoromethyl)-1H-pyrazol-2-yl]methanone
CID 1915772
(3-chlorophenyl)-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
CID 4192203
[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-(4-chlorophenyl)methanone
CID 4220833
[5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-cyclopropylmethanone
CID 4256880
1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-phenylethanone
CID 4744830
2-(3,4-Dichlorophenyl)-1-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]ethanone
CID 4748137
(3-chlorophenyl)-[3-hydroxy-3,5-bis(trifluoromethyl)-1H-pyrazol-2-yl]methanone
CID 5012460
[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-(3-chlorophenyl)methanone
CID 5018174
1-[3-Cyclopropylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 5052327

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-(3,4-dichlorophenyl)ethanone (CID 4748136) is 1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-(3,4-dichlorophenyl)ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1NC(C(F)F)=CC1(O)C(F)F.
What is the InChIKey of 1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-(3,4-dichlorophenyl)ethanone?
The InChIKey is KITVKODSYQJRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2F4N2O2/c14-7-2-1-6(3-8(7)15)4-10(22)21-13(23,12(18)19)5-9(20-21)11(16)17/h1-3,5,11-12,20,23H,4H2.
What are the key properties of 1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-(3,4-dichlorophenyl)ethanone?
1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-(3,4-dichlorophenyl)ethanone has a molecular weight of 373.13 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 4748136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).