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

C13H12F4N2O2 — CID 4744830

IUPAC1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1NC(C(F)F)=CC1(O)C(F)F
InChIInChI=1S/C13H12F4N2O2/c14-11(15)9-7-13(21,12(16)17)19(18-9)10(20)6-8-4-2-1-3-5-8/h1-5,7,11-12,18,21H,6H2
InChIKeyOUTCKKMZVQKNPL-UHFFFAOYSA-N
MW304.24 g/mol
LogP1.68
Rot. Bonds4

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

1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-phenylethanone (PubChem CID 4744830) has the molecular formula C13H12F4N2O2 and a molecular weight of 304.24 g/mol. Its IUPAC name is 1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-phenylethanone
PubChem CID4744830
Molecular FormulaC13H12F4N2O2
Molecular Weight304.24 g/mol
Exact Mass304.08
IUPAC Name1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1NC(C(F)F)=CC1(O)C(F)F
InChIInChI=1S/C13H12F4N2O2/c14-11(15)9-7-13(21,12(16)17)19(18-9)10(20)6-8-4-2-1-3-5-8/h1-5,7,11-12,18,21H,6H2
InChIKeyOUTCKKMZVQKNPL-UHFFFAOYSA-N
XLogP1.68
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-phenylethanone
CID 4742947
1-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-2-phenylethanone
CID 4742946
1-(3,3-difluoroazetidin-1-yl)-2-phenylethanone
CID 141369177
calcium;hydride;2-phenylacetic acid
CID 173132712
lithium 2-phenylacetate
CID 19205773
1-(2-phenylacetyl)pyrrole-2-carboxylic acid
CID 138559871
3-fluoro-4-hydroxy-1-phenylbutan-2-one
CID 141355894
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
1,3-diphenyl(213C)propan-2-one
CID 100945080
2-[4-(difluoromethyl)phenyl]acetic acid
CID 55268127
1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108
3-hydroxy-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 146130229

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-phenylethanone?
The IUPAC name of 1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-phenylethanone (CID 4744830) is 1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-phenylethanone?
The canonical SMILES for 1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-phenylethanone is O=C(Cc1ccccc1)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-phenylethanone?
The InChIKey is OUTCKKMZVQKNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2O2/c14-11(15)9-7-13(21,12(16)17)19(18-9)10(20)6-8-4-2-1-3-5-8/h1-5,7,11-12,18,21H,6H2.
What are the key properties of 1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-phenylethanone?
1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-phenylethanone has a molecular weight of 304.24 g/mol, XLogP of 1.68, 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-phenylethanone is sourced from PubChem (CID 4744830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).