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

C21H20FN3O4 — CID 164510641

IUPACethyl 5-[(4-fluorobenzoyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O4/c1-2-29-21(28)17-12-23-25(13-18(26)14-6-4-3-5-7-14)19(17)24-20(27)15-8-10-16(22)11-9-15/h3-12,18,26H,2,13H2,1H3,(H,24,27)
InChIKeyUTMUVOGFRPLVHT-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.18
Rot. Bonds7

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

ethyl 5-[(4-fluorobenzoyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate (PubChem CID 164510641) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is ethyl 5-[(4-fluorobenzoyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorobenzoyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
PubChem CID164510641
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Nameethyl 5-[(4-fluorobenzoyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O4/c1-2-29-21(28)17-12-23-25(13-18(26)14-6-4-3-5-7-14)19(17)24-20(27)15-8-10-16(22)11-9-15/h3-12,18,26H,2,13H2,1H3,(H,24,27)
InChIKeyUTMUVOGFRPLVHT-UHFFFAOYSA-N
XLogP3.18
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorobenzoyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorobenzoyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate (CID 164510641) is ethyl 5-[(4-fluorobenzoyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorobenzoyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorobenzoyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 5-[(4-fluorobenzoyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
The InChIKey is UTMUVOGFRPLVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-2-29-21(28)17-12-23-25(13-18(26)14-6-4-3-5-7-14)19(17)24-20(27)15-8-10-16(22)11-9-15/h3-12,18,26H,2,13H2,1H3,(H,24,27).
What are the key properties of ethyl 5-[(4-fluorobenzoyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
ethyl 5-[(4-fluorobenzoyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate has a molecular weight of 397.41 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorobenzoyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 164510641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).