5-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid

C12H11ClN2O3 — CID 82092065

IUPAC5-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid
SMILESCc1cc(OCc2cc(C(=O)O)n[nH]2)ccc1Cl
InChIInChI=1S/C12H11ClN2O3/c1-7-4-9(2-3-10(7)13)18-6-8-5-11(12(16)17)15-14-8/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyAXLPWJKYQHQYEZ-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.65
Rot. Bonds4

About 5-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid

5-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 82092065) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 5-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid
PubChem CID82092065
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name5-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid
SMILESCc1cc(OCc2cc(C(=O)O)n[nH]2)ccc1Cl
InChIInChI=1S/C12H11ClN2O3/c1-7-4-9(2-3-10(7)13)18-6-8-5-11(12(16)17)15-14-8/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyAXLPWJKYQHQYEZ-UHFFFAOYSA-N
XLogP2.65
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazol-3-amine
CID 82083976
5-(pyridin-3-yloxymethyl)-1H-pyrazole-3-carboxylic acid
CID 117215982
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid
CID 102670100
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
2-(4-chloro-3-methylphenoxy)-1-phenylethanone
CID 54035942
6-(4-chloro-3-methylphenoxy)pyrimidine-4-carboxylic acid
CID 116820276
4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854815
2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22680749
ethyl (2S)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
CID 7878939
tert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7878906
2-[2-(4-chloro-3-methylphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9159872

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid (CID 82092065) is 5-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid is Cc1cc(OCc2cc(C(=O)O)n[nH]2)ccc1Cl.
What is the InChIKey of 5-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is AXLPWJKYQHQYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-7-4-9(2-3-10(7)13)18-6-8-5-11(12(16)17)15-14-8/h2-5H,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid?
5-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 266.68 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 82092065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).