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

C12H10F5N3O3 — CID 4304613

IUPAC[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
SMILESCC1=NN(C(=O)c2ccncc2)C(O)(C(F)(F)OC(F)(F)F)C1
InChIInChI=1S/C12H10F5N3O3/c1-7-6-10(22,11(13,14)23-12(15,16)17)20(19-7)9(21)8-2-4-18-5-3-8/h2-5,22H,6H2,1H3
InChIKeyMJVLINKZRPHKBM-UHFFFAOYSA-N
MW339.22 g/mol
LogP2.12
Rot. Bonds3

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

[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-pyridin-4-ylmethanone (PubChem CID 4304613) has the molecular formula C12H10F5N3O3 and a molecular weight of 339.22 g/mol. Its IUPAC name is [5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
PubChem CID4304613
Molecular FormulaC12H10F5N3O3
Molecular Weight339.22 g/mol
Exact Mass339.06
IUPAC Name[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
SMILESCC1=NN(C(=O)c2ccncc2)C(O)(C(F)(F)OC(F)(F)F)C1
InChIInChI=1S/C12H10F5N3O3/c1-7-6-10(22,11(13,14)23-12(15,16)17)20(19-7)9(21)8-2-4-18-5-3-8/h2-5,22H,6H2,1H3
InChIKeyMJVLINKZRPHKBM-UHFFFAOYSA-N
XLogP2.12
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-pyridin-4-ylmethanone?
The IUPAC name of [5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-pyridin-4-ylmethanone (CID 4304613) is [5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-pyridin-4-ylmethanone is CC1=NN(C(=O)c2ccncc2)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]-pyridin-4-ylmethanone?
The InChIKey is MJVLINKZRPHKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5N3O3/c1-7-6-10(22,11(13,14)23-12(15,16)17)20(19-7)9(21)8-2-4-18-5-3-8/h2-5,22H,6H2,1H3.
What are the key properties of [5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-pyridin-4-ylmethanone?
[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-pyridin-4-ylmethanone has a molecular weight of 339.22 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 4304613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).