(2S)-2-(4-bromopyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

C11H12BrF3N4O2 — CID 40610242

IUPAC(2S)-2-(4-bromopyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCC1=NN(C(=O)[C@H](C)n2cc(Br)cn2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C11H12BrF3N4O2/c1-6-3-10(21,11(13,14)15)19(17-6)9(20)7(2)18-5-8(12)4-16-18/h4-5,7,21H,3H2,1-2H3/t7-,10-/m0/s1
InChIKeyWQVOUWCNWYKGQB-XVKPBYJWSA-N
MW369.14 g/mol
LogP2.07
Rot. Bonds2

About (2S)-2-(4-bromopyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

(2S)-2-(4-bromopyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (PubChem CID 40610242) has the molecular formula C11H12BrF3N4O2 and a molecular weight of 369.14 g/mol. Its IUPAC name is (2S)-2-(4-bromopyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-bromopyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
PubChem CID40610242
Molecular FormulaC11H12BrF3N4O2
Molecular Weight369.14 g/mol
Exact Mass368.01
IUPAC Name(2S)-2-(4-bromopyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCC1=NN(C(=O)[C@H](C)n2cc(Br)cn2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C11H12BrF3N4O2/c1-6-3-10(21,11(13,14)15)19(17-6)9(20)7(2)18-5-8(12)4-16-18/h4-5,7,21H,3H2,1-2H3/t7-,10-/m0/s1
InChIKeyWQVOUWCNWYKGQB-XVKPBYJWSA-N
XLogP2.07
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.14
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromopyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-bromopyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (CID 40610242) is (2S)-2-(4-bromopyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-bromopyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-bromopyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is CC1=NN(C(=O)[C@H](C)n2cc(Br)cn2)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of (2S)-2-(4-bromopyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The InChIKey is WQVOUWCNWYKGQB-XVKPBYJWSA-N. The full InChI is InChI=1S/C11H12BrF3N4O2/c1-6-3-10(21,11(13,14)15)19(17-6)9(20)7(2)18-5-8(12)4-16-18/h4-5,7,21H,3H2,1-2H3/t7-,10-/m0/s1.
What are the key properties of (2S)-2-(4-bromopyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
(2S)-2-(4-bromopyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one has a molecular weight of 369.14 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromopyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 40610242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).