4-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-2-fluorobenzoic acid

C13H10FN3O3 — CID 107677424

IUPAC4-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-2-fluorobenzoic acid
SMILESCc1nn(C)c(Oc2ccc(C(=O)O)c(F)c2)c1C#N
InChIInChI=1S/C13H10FN3O3/c1-7-10(6-15)12(17(2)16-7)20-8-3-4-9(13(18)19)11(14)5-8/h3-5H,1-2H3,(H,18,19)
InChIKeyYEBXHRLECYRWNW-UHFFFAOYSA-N
MW275.24 g/mol
LogP2.23
Rot. Bonds3

About 4-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-2-fluorobenzoic acid

4-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-2-fluorobenzoic acid (PubChem CID 107677424) has the molecular formula C13H10FN3O3 and a molecular weight of 275.24 g/mol. Its IUPAC name is 4-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-2-fluorobenzoic acid
PubChem CID107677424
Molecular FormulaC13H10FN3O3
Molecular Weight275.24 g/mol
Exact Mass275.07
IUPAC Name4-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-2-fluorobenzoic acid
SMILESCc1nn(C)c(Oc2ccc(C(=O)O)c(F)c2)c1C#N
InChIInChI=1S/C13H10FN3O3/c1-7-10(6-15)12(17(2)16-7)20-8-3-4-9(13(18)19)11(14)5-8/h3-5H,1-2H3,(H,18,19)
InChIKeyYEBXHRLECYRWNW-UHFFFAOYSA-N
XLogP2.23
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 65203356
2-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-5-methoxybenzoic acid
CID 63758742
5-[3-(aminomethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonitrile
CID 106485851
4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]-2-fluorobenzoic acid
CID 107677451
5-(3-ethoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 55243676
5-(4-amino-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63758546
1,3-dimethyl-5-(3-propan-2-ylphenoxy)pyrazole-4-carbonitrile
CID 63750659
1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile
CID 63753195
4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid
CID 107677368
3-(4-cyano-1,3-dimethylpyrazol-5-yl)oxypyridine-2-carboxylic acid
CID 63758399
2-fluoro-4-(1-methyltetrazol-5-yl)oxybenzoic acid
CID 107677422
5-(2-bromo-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63758358

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-2-fluorobenzoic acid?
The IUPAC name of 4-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-2-fluorobenzoic acid (CID 107677424) is 4-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-2-fluorobenzoic acid.
What is the SMILES notation for 4-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-2-fluorobenzoic acid?
The canonical SMILES for 4-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-2-fluorobenzoic acid is Cc1nn(C)c(Oc2ccc(C(=O)O)c(F)c2)c1C#N.
What is the InChIKey of 4-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-2-fluorobenzoic acid?
The InChIKey is YEBXHRLECYRWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O3/c1-7-10(6-15)12(17(2)16-7)20-8-3-4-9(13(18)19)11(14)5-8/h3-5H,1-2H3,(H,18,19).
What are the key properties of 4-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-2-fluorobenzoic acid?
4-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-2-fluorobenzoic acid has a molecular weight of 275.24 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-2-fluorobenzoic acid is sourced from PubChem (CID 107677424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).