ethyl 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoate

C22H22FN3O4 — CID 71257893

IUPACethyl 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1ccccc1C
InChIInChI=1S/C22H22FN3O4/c1-3-30-21(28)13-17(15-9-5-4-8-14(15)2)24-22(29)18-12-20(27)26(25-18)19-11-7-6-10-16(19)23/h4-12,17,25H,3,13H2,1-2H3,(H,24,29)
InChIKeyRUQYCMZXBLHBNG-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.04
Rot. Bonds7

About ethyl 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoate

ethyl 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoate (PubChem CID 71257893) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is ethyl 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoate
PubChem CID71257893
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Nameethyl 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1ccccc1C
InChIInChI=1S/C22H22FN3O4/c1-3-30-21(28)13-17(15-9-5-4-8-14(15)2)24-22(29)18-12-20(27)26(25-18)19-11-7-6-10-16(19)23/h4-12,17,25H,3,13H2,1-2H3,(H,24,29)
InChIKeyRUQYCMZXBLHBNG-UHFFFAOYSA-N
XLogP3.04
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-fluorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093506
3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093876
(3S)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71449892
3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093885
3-(2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 78071828
(3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71451692
3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid
CID 90093933
3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 90093576
3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 90093587
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 144600195
(3S)-3-(3-chlorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90094080
(3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid
CID 90093255

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoate?
The IUPAC name of ethyl 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoate (CID 71257893) is ethyl 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoate is CCOC(=O)CC(NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1ccccc1C.
What is the InChIKey of ethyl 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoate?
The InChIKey is RUQYCMZXBLHBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-3-30-21(28)13-17(15-9-5-4-8-14(15)2)24-22(29)18-12-20(27)26(25-18)19-11-7-6-10-16(19)23/h4-12,17,25H,3,13H2,1-2H3,(H,24,29).
What are the key properties of ethyl 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoate?
ethyl 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoate has a molecular weight of 411.43 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoate is sourced from PubChem (CID 71257893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).