2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-methoxybenzoic acid

C19H18N2O3 — CID 2798301

IUPAC2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-methoxybenzoic acid
SMILESCOc1ccc(-c2c(C)nn(-c3ccccc3)c2C)c(C(=O)O)c1
InChIInChI=1S/C19H18N2O3/c1-12-18(13(2)21(20-12)14-7-5-4-6-8-14)16-10-9-15(24-3)11-17(16)19(22)23/h4-11H,1-3H3,(H,22,23)
InChIKeyOWZHVGHNPCAULX-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.86
Rot. Bonds4

About 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-methoxybenzoic acid

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-methoxybenzoic acid (PubChem CID 2798301) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-methoxybenzoic acid
PubChem CID2798301
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-methoxybenzoic acid
SMILESCOc1ccc(-c2c(C)nn(-c3ccccc3)c2C)c(C(=O)O)c1
InChIInChI=1S/C19H18N2O3/c1-12-18(13(2)21(20-12)14-7-5-4-6-8-14)16-10-9-15(24-3)11-17(16)19(22)23/h4-11H,1-3H3,(H,22,23)
InChIKeyOWZHVGHNPCAULX-UHFFFAOYSA-N
XLogP3.86
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-methoxybenzoic acid?
The IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-methoxybenzoic acid (CID 2798301) is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-methoxybenzoic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-methoxybenzoic acid?
The canonical SMILES for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-methoxybenzoic acid is COc1ccc(-c2c(C)nn(-c3ccccc3)c2C)c(C(=O)O)c1.
What is the InChIKey of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-methoxybenzoic acid?
The InChIKey is OWZHVGHNPCAULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-12-18(13(2)21(20-12)14-7-5-4-6-8-14)16-10-9-15(24-3)11-17(16)19(22)23/h4-11H,1-3H3,(H,22,23).
What are the key properties of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-methoxybenzoic acid?
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-methoxybenzoic acid has a molecular weight of 322.36 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-methoxybenzoic acid is sourced from PubChem (CID 2798301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).