2-[3-(1-phenylpyrazol-3-yl)propanoylamino]benzoic acid

C19H17N3O3 — CID 46890163

IUPAC2-[3-(1-phenylpyrazol-3-yl)propanoylamino]benzoic acid
SMILESO=C(CCc1ccn(-c2ccccc2)n1)Nc1ccccc1C(=O)O
InChIInChI=1S/C19H17N3O3/c23-18(20-17-9-5-4-8-16(17)19(24)25)11-10-14-12-13-22(21-14)15-6-2-1-3-7-15/h1-9,12-13H,10-11H2,(H,20,23)(H,24,25)
InChIKeyJTPKNNPOAKKBFI-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.14
Rot. Bonds6

About 2-[3-(1-phenylpyrazol-3-yl)propanoylamino]benzoic acid

2-[3-(1-phenylpyrazol-3-yl)propanoylamino]benzoic acid (PubChem CID 46890163) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[3-(1-phenylpyrazol-3-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(1-phenylpyrazol-3-yl)propanoylamino]benzoic acid
PubChem CID46890163
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name2-[3-(1-phenylpyrazol-3-yl)propanoylamino]benzoic acid
SMILESO=C(CCc1ccn(-c2ccccc2)n1)Nc1ccccc1C(=O)O
InChIInChI=1S/C19H17N3O3/c23-18(20-17-9-5-4-8-16(17)19(24)25)11-10-14-12-13-22(21-14)15-6-2-1-3-7-15/h1-9,12-13H,10-11H2,(H,20,23)(H,24,25)
InChIKeyJTPKNNPOAKKBFI-UHFFFAOYSA-N
XLogP3.14
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-phenylpyrazol-3-yl)propanoylamino]benzoic acid?
The IUPAC name of 2-[3-(1-phenylpyrazol-3-yl)propanoylamino]benzoic acid (CID 46890163) is 2-[3-(1-phenylpyrazol-3-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-(1-phenylpyrazol-3-yl)propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-(1-phenylpyrazol-3-yl)propanoylamino]benzoic acid is O=C(CCc1ccn(-c2ccccc2)n1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(1-phenylpyrazol-3-yl)propanoylamino]benzoic acid?
The InChIKey is JTPKNNPOAKKBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c23-18(20-17-9-5-4-8-16(17)19(24)25)11-10-14-12-13-22(21-14)15-6-2-1-3-7-15/h1-9,12-13H,10-11H2,(H,20,23)(H,24,25).
What are the key properties of 2-[3-(1-phenylpyrazol-3-yl)propanoylamino]benzoic acid?
2-[3-(1-phenylpyrazol-3-yl)propanoylamino]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-phenylpyrazol-3-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 46890163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).