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

C10H10ClF3N4O2 — CID 51427397

IUPAC(2S)-2-(4-chloropyrazol-1-yl)-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1N=CC[C@@]1(O)C(F)(F)F)n1cc(Cl)cn1
InChIInChI=1S/C10H10ClF3N4O2/c1-6(17-5-7(11)4-16-17)8(19)18-9(20,2-3-15-18)10(12,13)14/h3-6,20H,2H2,1H3/t6-,9+/m0/s1
InChIKeyQZCXUEAWKQFOAX-IMTBSYHQSA-N
MW310.66 g/mol
LogP1.57
Rot. Bonds2

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

(2S)-2-(4-chloropyrazol-1-yl)-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (PubChem CID 51427397) has the molecular formula C10H10ClF3N4O2 and a molecular weight of 310.66 g/mol. Its IUPAC name is (2S)-2-(4-chloropyrazol-1-yl)-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chloropyrazol-1-yl)-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
PubChem CID51427397
Molecular FormulaC10H10ClF3N4O2
Molecular Weight310.66 g/mol
Exact Mass310.04
IUPAC Name(2S)-2-(4-chloropyrazol-1-yl)-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1N=CC[C@@]1(O)C(F)(F)F)n1cc(Cl)cn1
InChIInChI=1S/C10H10ClF3N4O2/c1-6(17-5-7(11)4-16-17)8(19)18-9(20,2-3-15-18)10(12,13)14/h3-6,20H,2H2,1H3/t6-,9+/m0/s1
InChIKeyQZCXUEAWKQFOAX-IMTBSYHQSA-N
XLogP1.57
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.66
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloropyrazol-1-yl)-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-chloropyrazol-1-yl)-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (CID 51427397) is (2S)-2-(4-chloropyrazol-1-yl)-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-chloropyrazol-1-yl)-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-chloropyrazol-1-yl)-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is C[C@@H](C(=O)N1N=CC[C@@]1(O)C(F)(F)F)n1cc(Cl)cn1.
What is the InChIKey of (2S)-2-(4-chloropyrazol-1-yl)-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The InChIKey is QZCXUEAWKQFOAX-IMTBSYHQSA-N. The full InChI is InChI=1S/C10H10ClF3N4O2/c1-6(17-5-7(11)4-16-17)8(19)18-9(20,2-3-15-18)10(12,13)14/h3-6,20H,2H2,1H3/t6-,9+/m0/s1.
What are the key properties of (2S)-2-(4-chloropyrazol-1-yl)-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
(2S)-2-(4-chloropyrazol-1-yl)-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one has a molecular weight of 310.66 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloropyrazol-1-yl)-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 51427397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).