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

C22H19F2N3O5 — CID 6622694

IUPACethyl 5-[(2-fluorobenzoyl)amino]-1-[2-(2-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCOC(=O)c2ccccc2F)c1NC(=O)c1ccccc1F
InChIInChI=1S/C22H19F2N3O5/c1-2-31-22(30)16-13-25-27(11-12-32-21(29)15-8-4-6-10-18(15)24)19(16)26-20(28)14-7-3-5-9-17(14)23/h3-10,13H,2,11-12H2,1H3,(H,26,28)
InChIKeyNOEMRKCCRDAHIB-UHFFFAOYSA-N
MW443.41 g/mol
LogP3.45
Rot. Bonds8

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

ethyl 5-[(2-fluorobenzoyl)amino]-1-[2-(2-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate (PubChem CID 6622694) has the molecular formula C22H19F2N3O5 and a molecular weight of 443.41 g/mol. Its IUPAC name is ethyl 5-[(2-fluorobenzoyl)amino]-1-[2-(2-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-fluorobenzoyl)amino]-1-[2-(2-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate
PubChem CID6622694
Molecular FormulaC22H19F2N3O5
Molecular Weight443.41 g/mol
Exact Mass443.13
IUPAC Nameethyl 5-[(2-fluorobenzoyl)amino]-1-[2-(2-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCOC(=O)c2ccccc2F)c1NC(=O)c1ccccc1F
InChIInChI=1S/C22H19F2N3O5/c1-2-31-22(30)16-13-25-27(11-12-32-21(29)15-8-4-6-10-18(15)24)19(16)26-20(28)14-7-3-5-9-17(14)23/h3-10,13H,2,11-12H2,1H3,(H,26,28)
InChIKeyNOEMRKCCRDAHIB-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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Related Compounds

ethyl 5-[(4-methoxybenzoyl)amino]-1-{2-[(4-methoxybenzoyl)oxy]ethyl}-1H-pyrazole-4-carboxylate
CID 12005146
Ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
CID 16747855
ethyl 4-[3-[(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pentan-3-yl]benzoate
CID 136059337
2-(2-Hydroxyethylamino)benzoic acid [2-[(2-isopropylpyrazol-3-yl)amino]-2-keto-1-methyl-ethyl] ester
CID 16280630
Ethyl 5-[(3-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
CID 16747981
Ethyl 5-[(4-fluorophenyl)methylcarbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
CID 16748103
Ethyl 1-(2-hydroxy-2-phenylethyl)-5-(2-phenylethylcarbamoylamino)pyrazole-4-carboxylate
CID 16749339
Ethyl 5-[(2-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
CID 16749449
Ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
CID 16749450
Ethyl 5-[(3-fluorophenyl)methylcarbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
CID 16749555
Ethyl 5-benzamido-1-[2-(benzoyloxy)ethyl]-1H-pyrazole-4-carboxylate
CID 6620111
Ethyl 5-(3-fluorobenzamido)-1-[2-(3-fluorobenzoyloxy)ethyl]-1H-pyrazole-4-carboxylate
CID 12005147

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-fluorobenzoyl)amino]-1-[2-(2-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-fluorobenzoyl)amino]-1-[2-(2-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate (CID 6622694) is ethyl 5-[(2-fluorobenzoyl)amino]-1-[2-(2-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-fluorobenzoyl)amino]-1-[2-(2-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-fluorobenzoyl)amino]-1-[2-(2-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CCOC(=O)c2ccccc2F)c1NC(=O)c1ccccc1F.
What is the InChIKey of ethyl 5-[(2-fluorobenzoyl)amino]-1-[2-(2-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate?
The InChIKey is NOEMRKCCRDAHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O5/c1-2-31-22(30)16-13-25-27(11-12-32-21(29)15-8-4-6-10-18(15)24)19(16)26-20(28)14-7-3-5-9-17(14)23/h3-10,13H,2,11-12H2,1H3,(H,26,28).
What are the key properties of ethyl 5-[(2-fluorobenzoyl)amino]-1-[2-(2-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate?
ethyl 5-[(2-fluorobenzoyl)amino]-1-[2-(2-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-[(2-fluorobenzoyl)amino]-1-[2-(2-fluorobenzoyl)oxyethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 6622694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).