4-chloro-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid

C11H7Cl3N2O3 — CID 19618737

IUPAC4-chloro-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(COc2ccc(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C11H7Cl3N2O3/c12-6-1-2-9(7(13)3-6)19-5-16-4-8(14)10(15-16)11(17)18/h1-4H,5H2,(H,17,18)
InChIKeyQTBDZXLMWMIOGW-UHFFFAOYSA-N
MW321.55 g/mol
LogP3.58
Rot. Bonds4

About 4-chloro-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid

4-chloro-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid (PubChem CID 19618737) has the molecular formula C11H7Cl3N2O3 and a molecular weight of 321.55 g/mol. Its IUPAC name is 4-chloro-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid
PubChem CID19618737
Molecular FormulaC11H7Cl3N2O3
Molecular Weight321.55 g/mol
Exact Mass319.95
IUPAC Name4-chloro-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(COc2ccc(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C11H7Cl3N2O3/c12-6-1-2-9(7(13)3-6)19-5-16-4-8(14)10(15-16)11(17)18/h1-4H,5H2,(H,17,18)
InChIKeyQTBDZXLMWMIOGW-UHFFFAOYSA-N
XLogP3.58
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.55
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618765
4-chloro-1-[(4-ethoxyphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618755
4-chloro-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618768
4-chloro-1-[(3-methylphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618777
methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate
CID 7017513
4-chloro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618748
4-chloro-1-(2,3-dihydro-1H-inden-5-yloxymethyl)pyrazole-3-carboxylic acid
CID 19618760
1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19270375
4-chloro-1-[(4-nitrophenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618781
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
4-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19270269

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid (CID 19618737) is 4-chloro-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid is O=C(O)c1nn(COc2ccc(Cl)cc2Cl)cc1Cl.
What is the InChIKey of 4-chloro-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid?
The InChIKey is QTBDZXLMWMIOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl3N2O3/c12-6-1-2-9(7(13)3-6)19-5-16-4-8(14)10(15-16)11(17)18/h1-4H,5H2,(H,17,18).
What are the key properties of 4-chloro-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid?
4-chloro-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid has a molecular weight of 321.55 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19618737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).