[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-methylphenyl)methanone

C14H13F5N2O3 — CID 5055465

IUPAC[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
SMILESCC1=NN(C(=O)c2ccc(C)cc2)C(O)(C(F)(F)OC(F)(F)F)C1
InChIInChI=1S/C14H13F5N2O3/c1-8-3-5-10(6-4-8)11(22)21-12(23,7-9(2)20-21)13(15,16)24-14(17,18)19/h3-6,23H,7H2,1-2H3
InChIKeyZLQMFDPTJZFEAV-UHFFFAOYSA-N
MW352.26 g/mol
LogP3.03
Rot. Bonds3

About [5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-methylphenyl)methanone

[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-methylphenyl)methanone (PubChem CID 5055465) has the molecular formula C14H13F5N2O3 and a molecular weight of 352.26 g/mol. Its IUPAC name is [5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
PubChem CID5055465
Molecular FormulaC14H13F5N2O3
Molecular Weight352.26 g/mol
Exact Mass352.08
IUPAC Name[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
SMILESCC1=NN(C(=O)c2ccc(C)cc2)C(O)(C(F)(F)OC(F)(F)F)C1
InChIInChI=1S/C14H13F5N2O3/c1-8-3-5-10(6-4-8)11(22)21-12(23,7-9(2)20-21)13(15,16)24-14(17,18)19/h3-6,23H,7H2,1-2H3
InChIKeyZLQMFDPTJZFEAV-UHFFFAOYSA-N
XLogP3.03
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-methylphenyl)methanone (CID 5055465) is [5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-methylphenyl)methanone is CC1=NN(C(=O)c2ccc(C)cc2)C(O)(C(F)(F)OC(F)(F)F)C1.
What is the InChIKey of [5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-methylphenyl)methanone?
The InChIKey is ZLQMFDPTJZFEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5N2O3/c1-8-3-5-10(6-4-8)11(22)21-12(23,7-9(2)20-21)13(15,16)24-14(17,18)19/h3-6,23H,7H2,1-2H3.
What are the key properties of [5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-methylphenyl)methanone?
[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-methylphenyl)methanone has a molecular weight of 352.26 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 5055465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).