tert-butyl (5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate

C12H19F3N2O3 — CID 768878

IUPACtert-butyl (5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCC(C)C1=NN(C(=O)OC(C)(C)C)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c1-7(2)8-6-11(19,12(13,14)15)17(16-8)9(18)20-10(3,4)5/h7,19H,6H2,1-5H3/t11-/m0/s1
InChIKeyHWJLGPRYYNTCPK-NSHDSACASA-N
MW296.29 g/mol
LogP2.89
Rot. Bonds1

About tert-butyl (5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate

tert-butyl (5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (PubChem CID 768878) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is tert-butyl (5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
PubChem CID768878
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Nametert-butyl (5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCC(C)C1=NN(C(=O)OC(C)(C)C)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c1-7(2)8-6-11(19,12(13,14)15)17(16-8)9(18)20-10(3,4)5/h7,19H,6H2,1-5H3/t11-/m0/s1
InChIKeyHWJLGPRYYNTCPK-NSHDSACASA-N
XLogP2.89
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide
CID 24888092
tert-butyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 3147027
cyclopropyl-[(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 6940824
tert-butyl (5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 41165217
tert-butyl 3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 5136387
tert-butyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 3275946
1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 126070055
[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 17088010
[(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 768861
1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 126062964
ethyl 5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 4620847
5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde
CID 143062455

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The IUPAC name of tert-butyl (5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (CID 768878) is tert-butyl (5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is CC(C)C1=NN(C(=O)OC(C)(C)C)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of tert-butyl (5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The InChIKey is HWJLGPRYYNTCPK-NSHDSACASA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-7(2)8-6-11(19,12(13,14)15)17(16-8)9(18)20-10(3,4)5/h7,19H,6H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
tert-butyl (5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate has a molecular weight of 296.29 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 768878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).