(5S)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde

C10H8F3N3O2 — CID 797201

IUPAC(5S)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
SMILESO=CN1N=C(C(F)(F)F)C[C@]1(O)c1cccnc1
InChIInChI=1S/C10H8F3N3O2/c11-10(12,13)8-4-9(18,16(6-17)15-8)7-2-1-3-14-5-7/h1-3,5-6,18H,4H2/t9-/m0/s1
InChIKeyDCBKKOTYHOOXJL-VIFPVBQESA-N
MW259.19 g/mol
LogP1.01
Rot. Bonds2

About (5S)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde

(5S)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde (PubChem CID 797201) has the molecular formula C10H8F3N3O2 and a molecular weight of 259.19 g/mol. Its IUPAC name is (5S)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde.

Molecular Properties

Compound Name(5S)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
PubChem CID797201
Molecular FormulaC10H8F3N3O2
Molecular Weight259.19 g/mol
Exact Mass259.06
IUPAC Name(5S)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
SMILESO=CN1N=C(C(F)(F)F)C[C@]1(O)c1cccnc1
InChIInChI=1S/C10H8F3N3O2/c11-10(12,13)8-4-9(18,16(6-17)15-8)7-2-1-3-14-5-7/h1-3,5-6,18H,4H2/t9-/m0/s1
InChIKeyDCBKKOTYHOOXJL-VIFPVBQESA-N
XLogP1.01
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(5R)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 692515
[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone
CID 591280
[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 571576
[(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 819312
[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 3147342
(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)-pyridin-3-ylmethanone
CID 571594
(2-hydroxyphenyl)-[(5S)-5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7378076
(2-hydroxyphenyl)-[(5S)-5-hydroxy-5-pyridin-4-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7070767
(2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3113611
(2-bromophenyl)-[(5R)-5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1118344
(4-aminophenyl)-[(5R)-5-hydroxy-5-pyridin-4-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1083583
[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1095423

Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde?
The IUPAC name of (5S)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde (CID 797201) is (5S)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde.
What is the SMILES notation for (5S)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde?
The canonical SMILES for (5S)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde is O=CN1N=C(C(F)(F)F)C[C@]1(O)c1cccnc1.
What is the InChIKey of (5S)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde?
The InChIKey is DCBKKOTYHOOXJL-VIFPVBQESA-N. The full InChI is InChI=1S/C10H8F3N3O2/c11-10(12,13)8-4-9(18,16(6-17)15-8)7-2-1-3-14-5-7/h1-3,5-6,18H,4H2/t9-/m0/s1.
What are the key properties of (5S)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde?
(5S)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde has a molecular weight of 259.19 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde is sourced from PubChem (CID 797201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).