5-benzamido-1-methyl-3-phenylpyrazole-4-carboxylic acid

C18H15N3O3 — CID 59608695

IUPAC5-benzamido-1-methyl-3-phenylpyrazole-4-carboxylic acid
SMILESCn1nc(-c2ccccc2)c(C(=O)O)c1NC(=O)c1ccccc1
InChIInChI=1S/C18H15N3O3/c1-21-16(19-17(22)13-10-6-3-7-11-13)14(18(23)24)15(20-21)12-8-4-2-5-9-12/h2-11H,1H3,(H,19,22)(H,23,24)
InChIKeyXAQLJAZCLWUXQV-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.04
Rot. Bonds4

About 5-benzamido-1-methyl-3-phenylpyrazole-4-carboxylic acid

5-benzamido-1-methyl-3-phenylpyrazole-4-carboxylic acid (PubChem CID 59608695) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 5-benzamido-1-methyl-3-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-benzamido-1-methyl-3-phenylpyrazole-4-carboxylic acid
PubChem CID59608695
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name5-benzamido-1-methyl-3-phenylpyrazole-4-carboxylic acid
SMILESCn1nc(-c2ccccc2)c(C(=O)O)c1NC(=O)c1ccccc1
InChIInChI=1S/C18H15N3O3/c1-21-16(19-17(22)13-10-6-3-7-11-13)14(18(23)24)15(20-21)12-8-4-2-5-9-12/h2-11H,1H3,(H,19,22)(H,23,24)
InChIKeyXAQLJAZCLWUXQV-UHFFFAOYSA-N
XLogP3.04
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzamido-1-methyl-3-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 5-benzamido-1-methyl-3-phenylpyrazole-4-carboxylic acid (CID 59608695) is 5-benzamido-1-methyl-3-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-benzamido-1-methyl-3-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-benzamido-1-methyl-3-phenylpyrazole-4-carboxylic acid is Cn1nc(-c2ccccc2)c(C(=O)O)c1NC(=O)c1ccccc1.
What is the InChIKey of 5-benzamido-1-methyl-3-phenylpyrazole-4-carboxylic acid?
The InChIKey is XAQLJAZCLWUXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-21-16(19-17(22)13-10-6-3-7-11-13)14(18(23)24)15(20-21)12-8-4-2-5-9-12/h2-11H,1H3,(H,19,22)(H,23,24).
What are the key properties of 5-benzamido-1-methyl-3-phenylpyrazole-4-carboxylic acid?
5-benzamido-1-methyl-3-phenylpyrazole-4-carboxylic acid has a molecular weight of 321.34 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzamido-1-methyl-3-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 59608695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).