3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

C13H16ClF3N4O2 — CID 4768652

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCC1=NN(C(=O)CCn2nc(C)c(Cl)c2C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C13H16ClF3N4O2/c1-7-6-12(23,13(15,16)17)21(18-7)10(22)4-5-20-9(3)11(14)8(2)19-20/h23H,4-6H2,1-3H3
InChIKeyDFMAPYVRIKIMKA-UHFFFAOYSA-N
MW352.74 g/mol
LogP2.40
Rot. Bonds3

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (PubChem CID 4768652) has the molecular formula C13H16ClF3N4O2 and a molecular weight of 352.74 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
PubChem CID4768652
Molecular FormulaC13H16ClF3N4O2
Molecular Weight352.74 g/mol
Exact Mass352.09
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCC1=NN(C(=O)CCn2nc(C)c(Cl)c2C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C13H16ClF3N4O2/c1-7-6-12(23,13(15,16)17)21(18-7)10(22)4-5-20-9(3)11(14)8(2)19-20/h23H,4-6H2,1-3H3
InChIKeyDFMAPYVRIKIMKA-UHFFFAOYSA-N
XLogP2.40
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.74
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (CID 4768652) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is CC1=NN(C(=O)CCn2nc(C)c(Cl)c2C)C(O)(C(F)(F)F)C1.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The InChIKey is DFMAPYVRIKIMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N4O2/c1-7-6-12(23,13(15,16)17)21(18-7)10(22)4-5-20-9(3)11(14)8(2)19-20/h23H,4-6H2,1-3H3.
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one has a molecular weight of 352.74 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 4768652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).