3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid

C26H21ClN4O4 — CID 166202136

IUPAC3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C26H21ClN4O4/c27-19-10-6-17(7-11-19)22-16-23(31(30-22)21-4-2-1-3-5-21)26(35)29-20-12-8-18(9-13-20)25(34)28-15-14-24(32)33/h1-13,16H,14-15H2,(H,28,34)(H,29,35)(H,32,33)
InChIKeyMCDCRLSQLUSOAX-UHFFFAOYSA-N
MW488.93 g/mol
LogP4.65
Rot. Bonds8

About 3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid (PubChem CID 166202136) has the molecular formula C26H21ClN4O4 and a molecular weight of 488.93 g/mol. Its IUPAC name is 3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid
PubChem CID166202136
Molecular FormulaC26H21ClN4O4
Molecular Weight488.93 g/mol
Exact Mass488.13
IUPAC Name3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C26H21ClN4O4/c27-19-10-6-17(7-11-19)22-16-23(31(30-22)21-4-2-1-3-5-21)26(35)29-20-12-8-18(9-13-20)25(34)28-15-14-24(32)33/h1-13,16H,14-15H2,(H,28,34)(H,29,35)(H,32,33)
InChIKeyMCDCRLSQLUSOAX-UHFFFAOYSA-N
XLogP4.65
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid (CID 166202136) is 3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1.
What is the InChIKey of 3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is MCDCRLSQLUSOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O4/c27-19-10-6-17(7-11-19)22-16-23(31(30-22)21-4-2-1-3-5-21)26(35)29-20-12-8-18(9-13-20)25(34)28-15-14-24(32)33/h1-13,16H,14-15H2,(H,28,34)(H,29,35)(H,32,33).
What are the key properties of 3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 488.93 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 166202136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).