4-[[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]methoxy]benzoic acid

C18H15ClN2O3 — CID 139796605

IUPAC4-[[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]methoxy]benzoic acid
SMILESCc1c(COc2ccc(C(=O)O)cc2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O3/c1-12-14(10-20-21(12)16-6-4-15(19)5-7-16)11-24-17-8-2-13(3-9-17)18(22)23/h2-10H,11H2,1H3,(H,22,23)
InChIKeyVEZNVHHSPMCANE-UHFFFAOYSA-N
MW342.78 g/mol
LogP4.11
Rot. Bonds5

About 4-[[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]methoxy]benzoic acid

4-[[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]methoxy]benzoic acid (PubChem CID 139796605) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]methoxy]benzoic acid
PubChem CID139796605
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name4-[[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]methoxy]benzoic acid
SMILESCc1c(COc2ccc(C(=O)O)cc2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O3/c1-12-14(10-20-21(12)16-6-4-15(19)5-7-16)11-24-17-8-2-13(3-9-17)18(22)23/h2-10H,11H2,1H3,(H,22,23)
InChIKeyVEZNVHHSPMCANE-UHFFFAOYSA-N
XLogP4.11
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]methoxy]benzoic acid (CID 139796605) is 4-[[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]methoxy]benzoic acid is Cc1c(COc2ccc(C(=O)O)cc2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]methoxy]benzoic acid?
The InChIKey is VEZNVHHSPMCANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-12-14(10-20-21(12)16-6-4-15(19)5-7-16)11-24-17-8-2-13(3-9-17)18(22)23/h2-10H,11H2,1H3,(H,22,23).
What are the key properties of 4-[[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]methoxy]benzoic acid?
4-[[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]methoxy]benzoic acid has a molecular weight of 342.78 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 139796605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).