2-(7-methylnaphthalen-2-yl)oxy-5-(1H-pyrazol-4-yl)benzoic acid

C21H16N2O3 — CID 139491113

IUPAC2-(7-methylnaphthalen-2-yl)oxy-5-(1H-pyrazol-4-yl)benzoic acid
SMILESCc1ccc2ccc(Oc3ccc(-c4cn[nH]c4)cc3C(=O)O)cc2c1
InChIInChI=1S/C21H16N2O3/c1-13-2-3-14-4-6-18(9-16(14)8-13)26-20-7-5-15(10-19(20)21(24)25)17-11-22-23-12-17/h2-12H,1H3,(H,22,23)(H,24,25)
InChIKeyODTQXYITWNKRFK-UHFFFAOYSA-N
MW344.37 g/mol
LogP5.03
Rot. Bonds4

About 2-(7-methylnaphthalen-2-yl)oxy-5-(1H-pyrazol-4-yl)benzoic acid

2-(7-methylnaphthalen-2-yl)oxy-5-(1H-pyrazol-4-yl)benzoic acid (PubChem CID 139491113) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-(7-methylnaphthalen-2-yl)oxy-5-(1H-pyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-(7-methylnaphthalen-2-yl)oxy-5-(1H-pyrazol-4-yl)benzoic acid
PubChem CID139491113
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name2-(7-methylnaphthalen-2-yl)oxy-5-(1H-pyrazol-4-yl)benzoic acid
SMILESCc1ccc2ccc(Oc3ccc(-c4cn[nH]c4)cc3C(=O)O)cc2c1
InChIInChI=1S/C21H16N2O3/c1-13-2-3-14-4-6-18(9-16(14)8-13)26-20-7-5-15(10-19(20)21(24)25)17-11-22-23-12-17/h2-12H,1H3,(H,22,23)(H,24,25)
InChIKeyODTQXYITWNKRFK-UHFFFAOYSA-N
XLogP5.03
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.37
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methylnaphthalen-2-yl)oxy-5-(1H-pyrazol-4-yl)benzoic acid?
The IUPAC name of 2-(7-methylnaphthalen-2-yl)oxy-5-(1H-pyrazol-4-yl)benzoic acid (CID 139491113) is 2-(7-methylnaphthalen-2-yl)oxy-5-(1H-pyrazol-4-yl)benzoic acid.
What is the SMILES notation for 2-(7-methylnaphthalen-2-yl)oxy-5-(1H-pyrazol-4-yl)benzoic acid?
The canonical SMILES for 2-(7-methylnaphthalen-2-yl)oxy-5-(1H-pyrazol-4-yl)benzoic acid is Cc1ccc2ccc(Oc3ccc(-c4cn[nH]c4)cc3C(=O)O)cc2c1.
What is the InChIKey of 2-(7-methylnaphthalen-2-yl)oxy-5-(1H-pyrazol-4-yl)benzoic acid?
The InChIKey is ODTQXYITWNKRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-13-2-3-14-4-6-18(9-16(14)8-13)26-20-7-5-15(10-19(20)21(24)25)17-11-22-23-12-17/h2-12H,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-(7-methylnaphthalen-2-yl)oxy-5-(1H-pyrazol-4-yl)benzoic acid?
2-(7-methylnaphthalen-2-yl)oxy-5-(1H-pyrazol-4-yl)benzoic acid has a molecular weight of 344.37 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methylnaphthalen-2-yl)oxy-5-(1H-pyrazol-4-yl)benzoic acid is sourced from PubChem (CID 139491113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).