1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid

C11H8ClFN2O3 — CID 7017307

IUPAC1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(COc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H8ClFN2O3/c12-8-5-7(1-2-9(8)13)18-6-15-4-3-10(14-15)11(16)17/h1-5H,6H2,(H,16,17)
InChIKeyJXBKDZQBVWHPQT-UHFFFAOYSA-N
MW270.65 g/mol
LogP2.41
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid

1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid (PubChem CID 7017307) has the molecular formula C11H8ClFN2O3 and a molecular weight of 270.65 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
PubChem CID7017307
Molecular FormulaC11H8ClFN2O3
Molecular Weight270.65 g/mol
Exact Mass270.02
IUPAC Name1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(COc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H8ClFN2O3/c12-8-5-7(1-2-9(8)13)18-6-15-4-3-10(14-15)11(16)17/h1-5H,6H2,(H,16,17)
InChIKeyJXBKDZQBVWHPQT-UHFFFAOYSA-N
XLogP2.41
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.65
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19268693
1-[(3-chloro-4-fluorophenoxy)methyl]-N-pyridin-3-ylpyrazole-3-carboxamide
CID 4774955
[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472595
1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 103038432
1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618872
1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
CID 19268893
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19268794
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(2-ethylpyrazol-3-yl)ethyl]pyrazole-3-carboxamide
CID 19268854
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19268777
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19268702
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278482
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19268791

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid (CID 7017307) is 1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(COc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid?
The InChIKey is JXBKDZQBVWHPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O3/c12-8-5-7(1-2-9(8)13)18-6-15-4-3-10(14-15)11(16)17/h1-5H,6H2,(H,16,17).
What are the key properties of 1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid?
1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid has a molecular weight of 270.65 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 7017307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).