ethyl 5-[(4-fluorobenzoyl)amino]-1-[2-(4-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate

C22H19F2N3O5 — CID 12005124

IUPACethyl 5-[(4-fluorobenzoyl)amino]-1-[2-(4-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCOC(=O)c2ccc(F)cc2)c1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H19F2N3O5/c1-2-31-22(30)18-13-25-27(11-12-32-21(29)15-5-9-17(24)10-6-15)19(18)26-20(28)14-3-7-16(23)8-4-14/h3-10,13H,2,11-12H2,1H3,(H,26,28)
InChIKeyFOUKABADNBZIJJ-UHFFFAOYSA-N
MW443.41 g/mol
LogP3.45
Rot. Bonds8

About ethyl 5-[(4-fluorobenzoyl)amino]-1-[2-(4-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate

ethyl 5-[(4-fluorobenzoyl)amino]-1-[2-(4-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate (PubChem CID 12005124) has the molecular formula C22H19F2N3O5 and a molecular weight of 443.41 g/mol. Its IUPAC name is ethyl 5-[(4-fluorobenzoyl)amino]-1-[2-(4-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorobenzoyl)amino]-1-[2-(4-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate
PubChem CID12005124
Molecular FormulaC22H19F2N3O5
Molecular Weight443.41 g/mol
Exact Mass443.13
IUPAC Nameethyl 5-[(4-fluorobenzoyl)amino]-1-[2-(4-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCOC(=O)c2ccc(F)cc2)c1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H19F2N3O5/c1-2-31-22(30)18-13-25-27(11-12-32-21(29)15-5-9-17(24)10-6-15)19(18)26-20(28)14-3-7-16(23)8-4-14/h3-10,13H,2,11-12H2,1H3,(H,26,28)
InChIKeyFOUKABADNBZIJJ-UHFFFAOYSA-N
XLogP3.45
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorobenzoyl)amino]-1-[2-(4-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorobenzoyl)amino]-1-[2-(4-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate (CID 12005124) is ethyl 5-[(4-fluorobenzoyl)amino]-1-[2-(4-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorobenzoyl)amino]-1-[2-(4-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorobenzoyl)amino]-1-[2-(4-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CCOC(=O)c2ccc(F)cc2)c1NC(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 5-[(4-fluorobenzoyl)amino]-1-[2-(4-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate?
The InChIKey is FOUKABADNBZIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O5/c1-2-31-22(30)18-13-25-27(11-12-32-21(29)15-5-9-17(24)10-6-15)19(18)26-20(28)14-3-7-16(23)8-4-14/h3-10,13H,2,11-12H2,1H3,(H,26,28).
What are the key properties of ethyl 5-[(4-fluorobenzoyl)amino]-1-[2-(4-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate?
ethyl 5-[(4-fluorobenzoyl)amino]-1-[2-(4-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate has a molecular weight of 443.41 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorobenzoyl)amino]-1-[2-(4-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 12005124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).