2-[hydroxy-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylidene]cyclohexane-1,3-dione

C17H14F3N3O3 — CID 175596266

IUPAC2-[hydroxy-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylidene]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1=C(O)c1cnn(Cc2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C17H14F3N3O3/c18-17(19,20)14-5-4-10(6-21-14)8-23-9-11(7-22-23)16(26)15-12(24)2-1-3-13(15)25/h4-7,9,26H,1-3,8H2
InChIKeyHQPPQVNYEODHGI-UHFFFAOYSA-N
MW365.31 g/mol
LogP2.94
Rot. Bonds3

About 2-[hydroxy-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylidene]cyclohexane-1,3-dione

2-[hydroxy-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylidene]cyclohexane-1,3-dione (PubChem CID 175596266) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is 2-[hydroxy-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[hydroxy-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylidene]cyclohexane-1,3-dione
PubChem CID175596266
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Name2-[hydroxy-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylidene]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1=C(O)c1cnn(Cc2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C17H14F3N3O3/c18-17(19,20)14-5-4-10(6-21-14)8-23-9-11(7-22-23)16(26)15-12(24)2-1-3-13(15)25/h4-7,9,26H,1-3,8H2
InChIKeyHQPPQVNYEODHGI-UHFFFAOYSA-N
XLogP2.94
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethanol
CID 146194526
5-(pyrazol-1-ylmethyl)-2-(trifluoromethyl)pyridine
CID 141098456
4-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one
CID 24733018
2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 162738078
(3R)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 163272449
(2,5-dioxopyrrolidin-1-yl) 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 170758594
2-[6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 51695709
(14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one
CID 167053003
2-[[2,4-dioxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undecane-3-carbonyl]amino]acetic acid
CID 123645390
1-(pyridin-3-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one
CID 24732998
7-cyclobutyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146202451
(3S)-3-methyl-4-(trideuteriomethyl)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 170529366

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[hydroxy-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylidene]cyclohexane-1,3-dione (CID 175596266) is 2-[hydroxy-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[hydroxy-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[hydroxy-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylidene]cyclohexane-1,3-dione is O=C1CCCC(=O)C1=C(O)c1cnn(Cc2ccc(C(F)(F)F)nc2)c1.
What is the InChIKey of 2-[hydroxy-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylidene]cyclohexane-1,3-dione?
The InChIKey is HQPPQVNYEODHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c18-17(19,20)14-5-4-10(6-21-14)8-23-9-11(7-22-23)16(26)15-12(24)2-1-3-13(15)25/h4-7,9,26H,1-3,8H2.
What are the key properties of 2-[hydroxy-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylidene]cyclohexane-1,3-dione?
2-[hydroxy-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylidene]cyclohexane-1,3-dione has a molecular weight of 365.31 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 175596266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).