3-[3-(3-carboxypropanoylamino)phenyl]-1-phenylpyrazole-4-carboxylic acid

C20H17N3O5 — CID 9115529

IUPAC3-[3-(3-carboxypropanoylamino)phenyl]-1-phenylpyrazole-4-carboxylic acid
SMILESO=C(O)CCC(=O)Nc1cccc(-c2nn(-c3ccccc3)cc2C(=O)O)c1
InChIInChI=1S/C20H17N3O5/c24-17(9-10-18(25)26)21-14-6-4-5-13(11-14)19-16(20(27)28)12-23(22-19)15-7-2-1-3-8-15/h1-8,11-12H,9-10H2,(H,21,24)(H,25,26)(H,27,28)
InChIKeyNARNVFAHFIIZRL-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.04
Rot. Bonds7

About 3-[3-(3-carboxypropanoylamino)phenyl]-1-phenylpyrazole-4-carboxylic acid

3-[3-(3-carboxypropanoylamino)phenyl]-1-phenylpyrazole-4-carboxylic acid (PubChem CID 9115529) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is 3-[3-(3-carboxypropanoylamino)phenyl]-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(3-carboxypropanoylamino)phenyl]-1-phenylpyrazole-4-carboxylic acid
PubChem CID9115529
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name3-[3-(3-carboxypropanoylamino)phenyl]-1-phenylpyrazole-4-carboxylic acid
SMILESO=C(O)CCC(=O)Nc1cccc(-c2nn(-c3ccccc3)cc2C(=O)O)c1
InChIInChI=1S/C20H17N3O5/c24-17(9-10-18(25)26)21-14-6-4-5-13(11-14)19-16(20(27)28)12-23(22-19)15-7-2-1-3-8-15/h1-8,11-12H,9-10H2,(H,21,24)(H,25,26)(H,27,28)
InChIKeyNARNVFAHFIIZRL-UHFFFAOYSA-N
XLogP3.04
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-carboxypropanoylamino)phenyl]-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 3-[3-(3-carboxypropanoylamino)phenyl]-1-phenylpyrazole-4-carboxylic acid (CID 9115529) is 3-[3-(3-carboxypropanoylamino)phenyl]-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[3-(3-carboxypropanoylamino)phenyl]-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-[3-(3-carboxypropanoylamino)phenyl]-1-phenylpyrazole-4-carboxylic acid is O=C(O)CCC(=O)Nc1cccc(-c2nn(-c3ccccc3)cc2C(=O)O)c1.
What is the InChIKey of 3-[3-(3-carboxypropanoylamino)phenyl]-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is NARNVFAHFIIZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c24-17(9-10-18(25)26)21-14-6-4-5-13(11-14)19-16(20(27)28)12-23(22-19)15-7-2-1-3-8-15/h1-8,11-12H,9-10H2,(H,21,24)(H,25,26)(H,27,28).
What are the key properties of 3-[3-(3-carboxypropanoylamino)phenyl]-1-phenylpyrazole-4-carboxylic acid?
3-[3-(3-carboxypropanoylamino)phenyl]-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 379.37 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-carboxypropanoylamino)phenyl]-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 9115529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).