5-[(2-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid

C14H15FN2O3 — CID 117217943

IUPAC5-[(2-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)n1ncc(C(=O)O)c1COc1ccccc1F
InChIInChI=1S/C14H15FN2O3/c1-9(2)17-12(10(7-16-17)14(18)19)8-20-13-6-4-3-5-11(13)15/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyBILWYBSRPPZQRM-UHFFFAOYSA-N
MW278.28 g/mol
LogP2.88
Rot. Bonds5

About 5-[(2-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid

5-[(2-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 117217943) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 5-[(2-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID117217943
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name5-[(2-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)n1ncc(C(=O)O)c1COc1ccccc1F
InChIInChI=1S/C14H15FN2O3/c1-9(2)17-12(10(7-16-17)14(18)19)8-20-13-6-4-3-5-11(13)15/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyBILWYBSRPPZQRM-UHFFFAOYSA-N
XLogP2.88
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid
CID 117217993
1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid
CID 117217936
5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid
CID 117217942
5-(ethylaminomethyl)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 117218029
2-[(2-fluorophenoxy)methyl]-5-methylbenzoic acid
CID 117221035
2-[(2-fluorophenyl)methoxy]benzoic acid
CID 8707038
3-[(2-fluorophenoxy)methyl]-1-benzothiophene-7-carboxylic acid
CID 117181633
1-tert-butyl-5-(propan-2-yloxymethyl)pyrazole-4-carboxylic acid
CID 68584245
5-(chloromethyl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid
CID 164580458
4-[(2-fluorophenoxy)methyl]-1-propan-2-ylimidazole
CID 117191877
4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid
CID 58356341
3-[(2-fluorophenoxy)methyl]-5-propan-2-yloxybenzoic acid
CID 58780880

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(2-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid (CID 117217943) is 5-[(2-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid is CC(C)n1ncc(C(=O)O)c1COc1ccccc1F.
What is the InChIKey of 5-[(2-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is BILWYBSRPPZQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-9(2)17-12(10(7-16-17)14(18)19)8-20-13-6-4-3-5-11(13)15/h3-7,9H,8H2,1-2H3,(H,18,19).
What are the key properties of 5-[(2-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid?
5-[(2-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid has a molecular weight of 278.28 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 117217943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).