4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid

C15H17ClN2O3 — CID 167793892

IUPAC4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid
SMILESCOCCn1nc(C)c(-c2cc(Cl)ccc2C(=O)O)c1C
InChIInChI=1S/C15H17ClN2O3/c1-9-14(10(2)18(17-9)6-7-21-3)13-8-11(16)4-5-12(13)15(19)20/h4-5,8H,6-7H2,1-3H3,(H,19,20)
InChIKeyDFDFDSYPNUBMTJ-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.16
Rot. Bonds5

About 4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid

4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid (PubChem CID 167793892) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.77 g/mol. Its IUPAC name is 4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid
PubChem CID167793892
Molecular FormulaC15H17ClN2O3
Molecular Weight308.77 g/mol
Exact Mass308.09
IUPAC Name4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid
SMILESCOCCn1nc(C)c(-c2cc(Cl)ccc2C(=O)O)c1C
InChIInChI=1S/C15H17ClN2O3/c1-9-14(10(2)18(17-9)6-7-21-3)13-8-11(16)4-5-12(13)15(19)20/h4-5,8H,6-7H2,1-3H3,(H,19,20)
InChIKeyDFDFDSYPNUBMTJ-UHFFFAOYSA-N
XLogP3.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid?
The IUPAC name of 4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid (CID 167793892) is 4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid.
What is the SMILES notation for 4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid?
The canonical SMILES for 4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid is COCCn1nc(C)c(-c2cc(Cl)ccc2C(=O)O)c1C.
What is the InChIKey of 4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid?
The InChIKey is DFDFDSYPNUBMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-9-14(10(2)18(17-9)6-7-21-3)13-8-11(16)4-5-12(13)15(19)20/h4-5,8H,6-7H2,1-3H3,(H,19,20).
What are the key properties of 4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid?
4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid has a molecular weight of 308.77 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid is sourced from PubChem (CID 167793892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).