1-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-4-propan-2-ylpyrazole-3-carboxylic acid

C20H23FN2O5 — CID 68800563

IUPAC1-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-4-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nn(-c2ccc(F)cc2)c1CCC1CC(O)CC(=O)O1
InChIInChI=1S/C20H23FN2O5/c1-11(2)18-16(8-7-15-9-14(24)10-17(25)28-15)23(22-19(18)20(26)27)13-5-3-12(21)4-6-13/h3-6,11,14-15,24H,7-10H2,1-2H3,(H,26,27)
InChIKeyRNRFQUISVYRKDT-UHFFFAOYSA-N
MW390.41 g/mol
LogP2.83
Rot. Bonds6

About 1-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-4-propan-2-ylpyrazole-3-carboxylic acid

1-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-4-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 68800563) has the molecular formula C20H23FN2O5 and a molecular weight of 390.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-4-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-4-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID68800563
Molecular FormulaC20H23FN2O5
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name1-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-4-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nn(-c2ccc(F)cc2)c1CCC1CC(O)CC(=O)O1
InChIInChI=1S/C20H23FN2O5/c1-11(2)18-16(8-7-15-9-14(24)10-17(25)28-15)23(22-19(18)20(26)27)13-5-3-12(21)4-6-13/h3-6,11,14-15,24H,7-10H2,1-2H3,(H,26,27)
InChIKeyRNRFQUISVYRKDT-UHFFFAOYSA-N
XLogP2.83
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1-phenyl-4-propan-2-ylpyrazole-3-carboxamide
CID 59832069
1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylic acid
CID 69471484
(4S,6S)-6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
CID 70363543
6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
CID 19900510
6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-thiophen-2-ylpyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
CID 19900526
(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 58773028
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide
CID 58773230
(3R,5R)-7-[2-(4-fluorophenyl)-5-(morpholine-4-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 11627067
methyl 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylate
CID 24754674
(4R,6R)-6-[2-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 54066102
(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethyl]-4-hydroxyoxan-2-one
CID 57159253
(4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 151790260

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-4-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-4-propan-2-ylpyrazole-3-carboxylic acid (CID 68800563) is 1-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-4-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-4-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-4-propan-2-ylpyrazole-3-carboxylic acid is CC(C)c1c(C(=O)O)nn(-c2ccc(F)cc2)c1CCC1CC(O)CC(=O)O1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-4-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is RNRFQUISVYRKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5/c1-11(2)18-16(8-7-15-9-14(24)10-17(25)28-15)23(22-19(18)20(26)27)13-5-3-12(21)4-6-13/h3-6,11,14-15,24H,7-10H2,1-2H3,(H,26,27).
What are the key properties of 1-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-4-propan-2-ylpyrazole-3-carboxylic acid?
1-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-4-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 390.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-4-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 68800563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).