1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid

C18H16N2O3 — CID 2608796

IUPAC1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
SMILESCOc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)O)c1
InChIInChI=1S/C18H16N2O3/c1-23-15-9-5-8-14(10-15)17-16(18(21)22)12-20(19-17)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,21,22)
InChIKeyNKPCQTXTFOCIHP-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.31
Rot. Bonds5

About 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid

1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid (PubChem CID 2608796) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
PubChem CID2608796
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
SMILESCOc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)O)c1
InChIInChI=1S/C18H16N2O3/c1-23-15-9-5-8-14(10-15)17-16(18(21)22)12-20(19-17)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,21,22)
InChIKeyNKPCQTXTFOCIHP-UHFFFAOYSA-N
XLogP3.31
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid (CID 2608796) is 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid is COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)O)c1.
What is the InChIKey of 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid?
The InChIKey is NKPCQTXTFOCIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-23-15-9-5-8-14(10-15)17-16(18(21)22)12-20(19-17)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,21,22).
What are the key properties of 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid?
1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 2608796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).