1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid

C11H8Cl2N2O3 — CID 7017297

IUPAC1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(COc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C11H8Cl2N2O3/c12-7-2-1-3-8(13)10(7)18-6-15-5-4-9(14-15)11(16)17/h1-5H,6H2,(H,16,17)
InChIKeyAKLRTVPIUOCIJB-UHFFFAOYSA-N
MW287.10 g/mol
LogP2.92
Rot. Bonds4

About 1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid

1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid (PubChem CID 7017297) has the molecular formula C11H8Cl2N2O3 and a molecular weight of 287.10 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid
PubChem CID7017297
Molecular FormulaC11H8Cl2N2O3
Molecular Weight287.10 g/mol
Exact Mass285.99
IUPAC Name1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(COc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C11H8Cl2N2O3/c12-7-2-1-3-8(13)10(7)18-6-15-5-4-9(14-15)11(16)17/h1-5H,6H2,(H,16,17)
InChIKeyAKLRTVPIUOCIJB-UHFFFAOYSA-N
XLogP2.92
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid (CID 7017297) is 1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(COc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid?
The InChIKey is AKLRTVPIUOCIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O3/c12-7-2-1-3-8(13)10(7)18-6-15-5-4-9(14-15)11(16)17/h1-5H,6H2,(H,16,17).
What are the key properties of 1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid?
1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid has a molecular weight of 287.10 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 7017297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).