4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]benzoic acid

C20H19N3O3 — CID 155538389

IUPAC4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H19N3O3/c1-13(14-8-10-16(11-9-14)20(25)26)21-19(24)18-12-17(22-23(18)2)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,21,24)(H,25,26)
InChIKeyONVWOXXFKHGWTI-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.28
Rot. Bonds5

About 4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]benzoic acid

4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]benzoic acid (PubChem CID 155538389) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]benzoic acid
PubChem CID155538389
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H19N3O3/c1-13(14-8-10-16(11-9-14)20(25)26)21-19(24)18-12-17(22-23(18)2)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,21,24)(H,25,26)
InChIKeyONVWOXXFKHGWTI-UHFFFAOYSA-N
XLogP3.28
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]benzoic acid (CID 155538389) is 4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]benzoic acid is CC(NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is ONVWOXXFKHGWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-13(14-8-10-16(11-9-14)20(25)26)21-19(24)18-12-17(22-23(18)2)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,21,24)(H,25,26).
What are the key properties of 4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]benzoic acid?
4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 349.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 155538389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).