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

C13H13ClN2O4 — CID 19618755

IUPAC4-chloro-1-[(4-ethoxyphenoxy)methyl]pyrazole-3-carboxylic acid
SMILESCCOc1ccc(OCn2cc(Cl)c(C(=O)O)n2)cc1
InChIInChI=1S/C13H13ClN2O4/c1-2-19-9-3-5-10(6-4-9)20-8-16-7-11(14)12(15-16)13(17)18/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyGDUBJLPLRGWJML-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.67
Rot. Bonds6

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

4-chloro-1-[(4-ethoxyphenoxy)methyl]pyrazole-3-carboxylic acid (PubChem CID 19618755) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 4-chloro-1-[(4-ethoxyphenoxy)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-[(4-ethoxyphenoxy)methyl]pyrazole-3-carboxylic acid
PubChem CID19618755
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name4-chloro-1-[(4-ethoxyphenoxy)methyl]pyrazole-3-carboxylic acid
SMILESCCOc1ccc(OCn2cc(Cl)c(C(=O)O)n2)cc1
InChIInChI=1S/C13H13ClN2O4/c1-2-19-9-3-5-10(6-4-9)20-8-16-7-11(14)12(15-16)13(17)18/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyGDUBJLPLRGWJML-UHFFFAOYSA-N
XLogP2.67
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 7017348
4-chloro-1-[(4-nitrophenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618781
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
4-chloro-1-[(4-ethoxyphenoxy)methyl]pyrazol-3-amine
CID 19618340
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-[(4-methylphenoxy)methyl]pyrazole-3-carbohydrazide
CID 19618842
4-chloro-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbohydrazide
CID 19618822
4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylic acid
CID 155291531
4-chloro-1-[(4-propoxyphenoxy)methyl]pyrazol-3-amine
CID 19618327
1-(4-ethoxyphenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid
CID 82133213

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(4-ethoxyphenoxy)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-1-[(4-ethoxyphenoxy)methyl]pyrazole-3-carboxylic acid (CID 19618755) is 4-chloro-1-[(4-ethoxyphenoxy)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-1-[(4-ethoxyphenoxy)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-1-[(4-ethoxyphenoxy)methyl]pyrazole-3-carboxylic acid is CCOc1ccc(OCn2cc(Cl)c(C(=O)O)n2)cc1.
What is the InChIKey of 4-chloro-1-[(4-ethoxyphenoxy)methyl]pyrazole-3-carboxylic acid?
The InChIKey is GDUBJLPLRGWJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-2-19-9-3-5-10(6-4-9)20-8-16-7-11(14)12(15-16)13(17)18/h3-7H,2,8H2,1H3,(H,17,18).
What are the key properties of 4-chloro-1-[(4-ethoxyphenoxy)methyl]pyrazole-3-carboxylic acid?
4-chloro-1-[(4-ethoxyphenoxy)methyl]pyrazole-3-carboxylic acid has a molecular weight of 296.71 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(4-ethoxyphenoxy)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19618755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).