[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3,4-dimethylphenyl)methanone

C14H14F4N2O2 — CID 4142117

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)cc1C
InChIInChI=1S/C14H14F4N2O2/c1-7-3-4-9(5-8(7)2)12(21)20-14(22,13(17)18)6-10(19-20)11(15)16/h3-5,11,13,22H,6H2,1-2H3
InChIKeyZWKKZAXXSWXQLZ-UHFFFAOYSA-N
MW318.27 g/mol
LogP2.72
Rot. Bonds3

About [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3,4-dimethylphenyl)methanone

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3,4-dimethylphenyl)methanone (PubChem CID 4142117) has the molecular formula C14H14F4N2O2 and a molecular weight of 318.27 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3,4-dimethylphenyl)methanone
PubChem CID4142117
Molecular FormulaC14H14F4N2O2
Molecular Weight318.27 g/mol
Exact Mass318.10
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)cc1C
InChIInChI=1S/C14H14F4N2O2/c1-7-3-4-9(5-8(7)2)12(21)20-14(22,13(17)18)6-10(19-20)11(15)16/h3-5,11,13,22H,6H2,1-2H3
InChIKeyZWKKZAXXSWXQLZ-UHFFFAOYSA-N
XLogP2.72
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3,4-dimethylphenyl)methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3,4-dimethylphenyl)methanone (CID 4142117) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3,4-dimethylphenyl)methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)cc1C.
What is the InChIKey of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3,4-dimethylphenyl)methanone?
The InChIKey is ZWKKZAXXSWXQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4N2O2/c1-7-3-4-9(5-8(7)2)12(21)20-14(22,13(17)18)6-10(19-20)11(15)16/h3-5,11,13,22H,6H2,1-2H3.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3,4-dimethylphenyl)methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3,4-dimethylphenyl)methanone has a molecular weight of 318.27 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 4142117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).