(2S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one

C13H16ClF3N4O2 — CID 51428126

IUPAC(2S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCc1nn(C[C@H](C)C(=O)N2N=CC[C@]2(O)C(F)(F)F)c(C)c1Cl
InChIInChI=1S/C13H16ClF3N4O2/c1-7(6-20-9(3)10(14)8(2)19-20)11(22)21-12(23,4-5-18-21)13(15,16)17/h5,7,23H,4,6H2,1-3H3/t7-,12-/m0/s1
InChIKeyWVZXQEDYLXQXRX-MADCSZMMSA-N
MW352.74 g/mol
LogP2.26
Rot. Bonds3

About (2S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one

(2S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one (PubChem CID 51428126) has the molecular formula C13H16ClF3N4O2 and a molecular weight of 352.74 g/mol. Its IUPAC name is (2S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name(2S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
PubChem CID51428126
Molecular FormulaC13H16ClF3N4O2
Molecular Weight352.74 g/mol
Exact Mass352.09
IUPAC Name(2S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCc1nn(C[C@H](C)C(=O)N2N=CC[C@]2(O)C(F)(F)F)c(C)c1Cl
InChIInChI=1S/C13H16ClF3N4O2/c1-7(6-20-9(3)10(14)8(2)19-20)11(22)21-12(23,4-5-18-21)13(15,16)17/h5,7,23H,4,6H2,1-3H3/t7-,12-/m0/s1
InChIKeyWVZXQEDYLXQXRX-MADCSZMMSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
CID 51428154
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 40653162
2-(4-bromo-5-methylpyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 17023747
3-(3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
CID 40622381
(2S)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 40641965
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-prop-2-enylpropanamide
CID 19568482
(2S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 39854745
(2R)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
CID 51427413
ethyl 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]piperidine-4-carboxylate
CID 56725387
ethyl 1-[(2R)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]piperidine-4-carboxylate
CID 39854740
3-(4-bromo-3-methylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
CID 40622292
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 45154227

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The IUPAC name of (2S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one (CID 51428126) is (2S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for (2S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for (2S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one is Cc1nn(C[C@H](C)C(=O)N2N=CC[C@]2(O)C(F)(F)F)c(C)c1Cl.
What is the InChIKey of (2S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The InChIKey is WVZXQEDYLXQXRX-MADCSZMMSA-N. The full InChI is InChI=1S/C13H16ClF3N4O2/c1-7(6-20-9(3)10(14)8(2)19-20)11(22)21-12(23,4-5-18-21)13(15,16)17/h5,7,23H,4,6H2,1-3H3/t7-,12-/m0/s1.
What are the key properties of (2S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
(2S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one has a molecular weight of 352.74 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 51428126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).