(2R)-3-(4-chloropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one

C12H14ClF3N4O2 — CID 40610219

IUPAC(2R)-3-(4-chloropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCC1=NN(C(=O)[C@H](C)Cn2cc(Cl)cn2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C12H14ClF3N4O2/c1-7(5-19-6-9(13)4-17-19)10(21)20-11(22,12(14,15)16)3-8(2)18-20/h4,6-7,22H,3,5H2,1-2H3/t7-,11+/m1/s1
InChIKeyHOMMDKHRLDDIOG-HQJQHLMTSA-N
MW338.72 g/mol
LogP2.03
Rot. Bonds3

About (2R)-3-(4-chloropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one

(2R)-3-(4-chloropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one (PubChem CID 40610219) has the molecular formula C12H14ClF3N4O2 and a molecular weight of 338.72 g/mol. Its IUPAC name is (2R)-3-(4-chloropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-3-(4-chloropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
PubChem CID40610219
Molecular FormulaC12H14ClF3N4O2
Molecular Weight338.72 g/mol
Exact Mass338.08
IUPAC Name(2R)-3-(4-chloropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCC1=NN(C(=O)[C@H](C)Cn2cc(Cl)cn2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C12H14ClF3N4O2/c1-7(5-19-6-9(13)4-17-19)10(21)20-11(22,12(14,15)16)3-8(2)18-20/h4,6-7,22H,3,5H2,1-2H3/t7-,11+/m1/s1
InChIKeyHOMMDKHRLDDIOG-HQJQHLMTSA-N
XLogP2.03
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.72
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chloropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The IUPAC name of (2R)-3-(4-chloropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one (CID 40610219) is (2R)-3-(4-chloropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for (2R)-3-(4-chloropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for (2R)-3-(4-chloropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one is CC1=NN(C(=O)[C@H](C)Cn2cc(Cl)cn2)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of (2R)-3-(4-chloropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The InChIKey is HOMMDKHRLDDIOG-HQJQHLMTSA-N. The full InChI is InChI=1S/C12H14ClF3N4O2/c1-7(5-19-6-9(13)4-17-19)10(21)20-11(22,12(14,15)16)3-8(2)18-20/h4,6-7,22H,3,5H2,1-2H3/t7-,11+/m1/s1.
What are the key properties of (2R)-3-(4-chloropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
(2R)-3-(4-chloropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one has a molecular weight of 338.72 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-chloropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 40610219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).