4-[(2-methylpyrazol-3-yl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid

C23H20N2O3 — CID 58521501

IUPAC4-[(2-methylpyrazol-3-yl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid
SMILESCn1nccc1Cc1ccc(C(=O)O)c(OCc2cccc3ccccc23)c1
InChIInChI=1S/C23H20N2O3/c1-25-19(11-12-24-25)13-16-9-10-21(23(26)27)22(14-16)28-15-18-7-4-6-17-5-2-3-8-20(17)18/h2-12,14H,13,15H2,1H3,(H,26,27)
InChIKeyXUJJEHJOGNIYFL-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.44
Rot. Bonds6

About 4-[(2-methylpyrazol-3-yl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid

4-[(2-methylpyrazol-3-yl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid (PubChem CID 58521501) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is 4-[(2-methylpyrazol-3-yl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name4-[(2-methylpyrazol-3-yl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid
PubChem CID58521501
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name4-[(2-methylpyrazol-3-yl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid
SMILESCn1nccc1Cc1ccc(C(=O)O)c(OCc2cccc3ccccc23)c1
InChIInChI=1S/C23H20N2O3/c1-25-19(11-12-24-25)13-16-9-10-21(23(26)27)22(14-16)28-15-18-7-4-6-17-5-2-3-8-20(17)18/h2-12,14H,13,15H2,1H3,(H,26,27)
InChIKeyXUJJEHJOGNIYFL-UHFFFAOYSA-N
XLogP4.44
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methoxypropyl)-2-(naphthalen-1-ylmethoxy)benzoic acid
CID 58521492
4-(naphthalen-1-ylmethoxy)-2-phenylmethoxybenzoic acid
CID 10596178
4-(cyclobutylmethyl)-2-(naphthalen-1-ylmethoxy)benzoic acid
CID 58521525
4-[(4-methylcyclohexyl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid
CID 58521522
4-(cycloheptylmethyl)-2-(naphthalen-1-ylmethoxy)benzoic acid
CID 58521526
4-(3,4-dichlorophenyl)-2-(naphthalen-1-ylmethoxy)benzoic acid
CID 58521508
2-(naphthalen-1-ylmethoxy)-4-(trifluoromethoxy)benzoic acid
CID 46202947
4-methoxy-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid
CID 102999412
2-[2-[2-(2-methylpyrazol-3-yl)ethylamino]ethoxy]benzoic acid
CID 103268835
3-(naphthalen-1-ylmethoxy)pyridine-2-carboxylic acid
CID 61380024
2-(naphthalen-1-yloxymethyl)benzoic acid
CID 43473128
4-methoxy-3-(naphthalen-1-ylmethoxy)benzoic acid
CID 20986648

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpyrazol-3-yl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid?
The IUPAC name of 4-[(2-methylpyrazol-3-yl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid (CID 58521501) is 4-[(2-methylpyrazol-3-yl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid.
What is the SMILES notation for 4-[(2-methylpyrazol-3-yl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid?
The canonical SMILES for 4-[(2-methylpyrazol-3-yl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid is Cn1nccc1Cc1ccc(C(=O)O)c(OCc2cccc3ccccc23)c1.
What is the InChIKey of 4-[(2-methylpyrazol-3-yl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid?
The InChIKey is XUJJEHJOGNIYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3/c1-25-19(11-12-24-25)13-16-9-10-21(23(26)27)22(14-16)28-15-18-7-4-6-17-5-2-3-8-20(17)18/h2-12,14H,13,15H2,1H3,(H,26,27).
What are the key properties of 4-[(2-methylpyrazol-3-yl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid?
4-[(2-methylpyrazol-3-yl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid has a molecular weight of 372.42 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpyrazol-3-yl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid is sourced from PubChem (CID 58521501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).