5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid

C13H13ClN2O3 — CID 117217942

IUPAC5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid
SMILESCCn1ncc(C(=O)O)c1COc1ccccc1Cl
InChIInChI=1S/C13H13ClN2O3/c1-2-16-11(9(7-15-16)13(17)18)8-19-12-6-4-3-5-10(12)14/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyLHVHEJPKJXVHPR-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.83
Rot. Bonds5

About 5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid

5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid (PubChem CID 117217942) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid
PubChem CID117217942
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid
SMILESCCn1ncc(C(=O)O)c1COc1ccccc1Cl
InChIInChI=1S/C13H13ClN2O3/c1-2-16-11(9(7-15-16)13(17)18)8-19-12-6-4-3-5-10(12)14/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyLHVHEJPKJXVHPR-UHFFFAOYSA-N
XLogP2.83
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid
CID 117217936
1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid
CID 117217970
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-5-[(2-chlorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19460794
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19503188
2-[(2-chlorophenoxy)methyl]-1-methylimidazole-4-carboxylic acid
CID 117187272
5-[(2-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid
CID 117217943
2-chloro-6-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 113276840
2-[(2-chlorophenoxy)methyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 117256740
(4-chloro-1-ethylpyrazol-5-yl)-(2-ethoxyphenyl)methanone
CID 114642059
2-[(2-chlorophenoxy)methyl]-5-hydroxybenzoic acid
CID 117221100
2-[(2-chlorophenoxy)methyl]-1H-imidazole-5-carboxylic acid
CID 117187269
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19296849

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid (CID 117217942) is 5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid is CCn1ncc(C(=O)O)c1COc1ccccc1Cl.
What is the InChIKey of 5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid?
The InChIKey is LHVHEJPKJXVHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-2-16-11(9(7-15-16)13(17)18)8-19-12-6-4-3-5-10(12)14/h3-7H,2,8H2,1H3,(H,17,18).
What are the key properties of 5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid?
5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid has a molecular weight of 280.71 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 117217942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).