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

C12H11ClN2O3 — CID 19618777

IUPAC4-chloro-1-[(3-methylphenoxy)methyl]pyrazole-3-carboxylic acid
SMILESCc1cccc(OCn2cc(Cl)c(C(=O)O)n2)c1
InChIInChI=1S/C12H11ClN2O3/c1-8-3-2-4-9(5-8)18-7-15-6-10(13)11(14-15)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyZEMUHAWEOIQMDE-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.58
Rot. Bonds4

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

4-chloro-1-[(3-methylphenoxy)methyl]pyrazole-3-carboxylic acid (PubChem CID 19618777) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 4-chloro-1-[(3-methylphenoxy)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-[(3-methylphenoxy)methyl]pyrazole-3-carboxylic acid
PubChem CID19618777
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name4-chloro-1-[(3-methylphenoxy)methyl]pyrazole-3-carboxylic acid
SMILESCc1cccc(OCn2cc(Cl)c(C(=O)O)n2)c1
InChIInChI=1S/C12H11ClN2O3/c1-8-3-2-4-9(5-8)18-7-15-6-10(13)11(14-15)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyZEMUHAWEOIQMDE-UHFFFAOYSA-N
XLogP2.58
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618768
4-chloro-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618765
4-chloro-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 7017348
4-chloro-1-(2,3-dihydro-1H-inden-5-yloxymethyl)pyrazole-3-carboxylic acid
CID 19618760
4-chloro-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618737
4-chloro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618748
4-chloro-1-[(4-methylphenoxy)methyl]pyrazole-3-carbohydrazide
CID 19618842
6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid
CID 82168817
4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylic acid
CID 155291531
[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19472805
1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618872
3-(3-chloro-4-methylphenyl)-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 46679754

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(3-methylphenoxy)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-1-[(3-methylphenoxy)methyl]pyrazole-3-carboxylic acid (CID 19618777) is 4-chloro-1-[(3-methylphenoxy)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-1-[(3-methylphenoxy)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-1-[(3-methylphenoxy)methyl]pyrazole-3-carboxylic acid is Cc1cccc(OCn2cc(Cl)c(C(=O)O)n2)c1.
What is the InChIKey of 4-chloro-1-[(3-methylphenoxy)methyl]pyrazole-3-carboxylic acid?
The InChIKey is ZEMUHAWEOIQMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-8-3-2-4-9(5-8)18-7-15-6-10(13)11(14-15)12(16)17/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 4-chloro-1-[(3-methylphenoxy)methyl]pyrazole-3-carboxylic acid?
4-chloro-1-[(3-methylphenoxy)methyl]pyrazole-3-carboxylic acid has a molecular weight of 266.68 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(3-methylphenoxy)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19618777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).