(2,4-dihydroxyphenyl)-[5-hydroxy-5-methyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C12H11F3N2O4 — CID 56689553

IUPAC(2,4-dihydroxyphenyl)-[5-hydroxy-5-methyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1(O)CC(C(F)(F)F)=NN1C(=O)c1ccc(O)cc1O
InChIInChI=1S/C12H11F3N2O4/c1-11(21)5-9(12(13,14)15)16-17(11)10(20)7-3-2-6(18)4-8(7)19/h2-4,18-19,21H,5H2,1H3
InChIKeyBWAKRPUXODBOEK-UHFFFAOYSA-N
MW304.22 g/mol
LogP1.57
Rot. Bonds1

About (2,4-dihydroxyphenyl)-[5-hydroxy-5-methyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

(2,4-dihydroxyphenyl)-[5-hydroxy-5-methyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 56689553) has the molecular formula C12H11F3N2O4 and a molecular weight of 304.22 g/mol. Its IUPAC name is (2,4-dihydroxyphenyl)-[5-hydroxy-5-methyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxyphenyl)-[5-hydroxy-5-methyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID56689553
Molecular FormulaC12H11F3N2O4
Molecular Weight304.22 g/mol
Exact Mass304.07
IUPAC Name(2,4-dihydroxyphenyl)-[5-hydroxy-5-methyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1(O)CC(C(F)(F)F)=NN1C(=O)c1ccc(O)cc1O
InChIInChI=1S/C12H11F3N2O4/c1-11(21)5-9(12(13,14)15)16-17(11)10(20)7-3-2-6(18)4-8(7)19/h2-4,18-19,21H,5H2,1H3
InChIKeyBWAKRPUXODBOEK-UHFFFAOYSA-N
XLogP1.57
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxyphenyl)-[5-hydroxy-5-methyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (2,4-dihydroxyphenyl)-[5-hydroxy-5-methyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 56689553) is (2,4-dihydroxyphenyl)-[5-hydroxy-5-methyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (2,4-dihydroxyphenyl)-[5-hydroxy-5-methyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (2,4-dihydroxyphenyl)-[5-hydroxy-5-methyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1(O)CC(C(F)(F)F)=NN1C(=O)c1ccc(O)cc1O.
What is the InChIKey of (2,4-dihydroxyphenyl)-[5-hydroxy-5-methyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is BWAKRPUXODBOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O4/c1-11(21)5-9(12(13,14)15)16-17(11)10(20)7-3-2-6(18)4-8(7)19/h2-4,18-19,21H,5H2,1H3.
What are the key properties of (2,4-dihydroxyphenyl)-[5-hydroxy-5-methyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(2,4-dihydroxyphenyl)-[5-hydroxy-5-methyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 304.22 g/mol, XLogP of 1.57, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxyphenyl)-[5-hydroxy-5-methyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 56689553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).