ethyl 2-[[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]amino]benzoate

C26H21FN4O4 — CID 1325467

IUPACethyl 2-[[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1F
InChIInChI=1S/C26H21FN4O4/c1-2-35-26(34)19-13-7-9-15-22(19)29-25(33)20-16-28-31(17-10-4-3-5-11-17)23(20)30-24(32)18-12-6-8-14-21(18)27/h3-16H,2H2,1H3,(H,29,33)(H,30,32)
InChIKeyKESPCSPDUPUUJY-UHFFFAOYSA-N
MW472.48 g/mol
LogP4.69
Rot. Bonds7

About ethyl 2-[[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]amino]benzoate

ethyl 2-[[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]amino]benzoate (PubChem CID 1325467) has the molecular formula C26H21FN4O4 and a molecular weight of 472.48 g/mol. Its IUPAC name is ethyl 2-[[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]amino]benzoate
PubChem CID1325467
Molecular FormulaC26H21FN4O4
Molecular Weight472.48 g/mol
Exact Mass472.15
IUPAC Nameethyl 2-[[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1F
InChIInChI=1S/C26H21FN4O4/c1-2-35-26(34)19-13-7-9-15-22(19)29-25(33)20-16-28-31(17-10-4-3-5-11-17)23(20)30-24(32)18-12-6-8-14-21(18)27/h3-16H,2H2,1H3,(H,29,33)(H,30,32)
InChIKeyKESPCSPDUPUUJY-UHFFFAOYSA-N
XLogP4.69
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]amino]benzoate (CID 1325467) is ethyl 2-[[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1F.
What is the InChIKey of ethyl 2-[[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]amino]benzoate?
The InChIKey is KESPCSPDUPUUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O4/c1-2-35-26(34)19-13-7-9-15-22(19)29-25(33)20-16-28-31(17-10-4-3-5-11-17)23(20)30-24(32)18-12-6-8-14-21(18)27/h3-16H,2H2,1H3,(H,29,33)(H,30,32).
What are the key properties of ethyl 2-[[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]amino]benzoate?
ethyl 2-[[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]amino]benzoate has a molecular weight of 472.48 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 1325467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).