1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylic acid

C14H15FN2O3 — CID 69471484

IUPAC1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nn(-c2ccc(F)cc2)c1CO
InChIInChI=1S/C14H15FN2O3/c1-8(2)12-11(7-18)17(16-13(12)14(19)20)10-5-3-9(15)4-6-10/h3-6,8,18H,7H2,1-2H3,(H,19,20)
InChIKeyHWAMJOSBKYCYTO-UHFFFAOYSA-N
MW278.28 g/mol
LogP2.33
Rot. Bonds4

About 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylic acid

1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 69471484) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID69471484
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nn(-c2ccc(F)cc2)c1CO
InChIInChI=1S/C14H15FN2O3/c1-8(2)12-11(7-18)17(16-13(12)14(19)20)10-5-3-9(15)4-6-10/h3-6,8,18H,7H2,1-2H3,(H,19,20)
InChIKeyHWAMJOSBKYCYTO-UHFFFAOYSA-N
XLogP2.33
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylate
CID 24754674
1-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-4-propan-2-ylpyrazole-3-carboxylic acid
CID 68800563
[3-(4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol
CID 19914668
6-ethyl-1-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid
CID 19806953
(3R,5R)-7-[2-(4-fluorophenyl)-5-(morpholine-4-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 11627067
sodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173112436
(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 140538867
(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[(4-propan-2-ylphenyl)methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 11519503
7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 68797035
1-(4-fluorophenyl)-5-[(3R,5R)-5-hydroxy-3-methyl-7-(1-oxidoaziridin-1-ium-1-yl)-7-oxoheptyl]-N-phenyl-4-propan-2-ylpyrazole-3-carboxamide
CID 143233176
(3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59832075
(3R,5R)-7-[5-[benzyl(ethyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59831927

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylic acid (CID 69471484) is 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylic acid is CC(C)c1c(C(=O)O)nn(-c2ccc(F)cc2)c1CO.
What is the InChIKey of 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is HWAMJOSBKYCYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-8(2)12-11(7-18)17(16-13(12)14(19)20)10-5-3-9(15)4-6-10/h3-6,8,18H,7H2,1-2H3,(H,19,20).
What are the key properties of 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylic acid?
1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 278.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 69471484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).