ethyl 4-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)butanoate

C24H26FN3O4 — CID 163472725

IUPACethyl 4-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)butanoate
SMILESCCOC(=O)CC(CNC(=O)c1cc(OC)n(-c2ccccc2F)n1)c1ccccc1C
InChIInChI=1S/C24H26FN3O4/c1-4-32-23(29)13-17(18-10-6-5-9-16(18)2)15-26-24(30)20-14-22(31-3)28(27-20)21-12-8-7-11-19(21)25/h5-12,14,17H,4,13,15H2,1-3H3,(H,26,30)
InChIKeyBXWRNMWMKCKNNE-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.80
Rot. Bonds9

About ethyl 4-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)butanoate

ethyl 4-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)butanoate (PubChem CID 163472725) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is ethyl 4-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)butanoate
PubChem CID163472725
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Nameethyl 4-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)butanoate
SMILESCCOC(=O)CC(CNC(=O)c1cc(OC)n(-c2ccccc2F)n1)c1ccccc1C
InChIInChI=1S/C24H26FN3O4/c1-4-32-23(29)13-17(18-10-6-5-9-16(18)2)15-26-24(30)20-14-22(31-3)28(27-20)21-12-8-7-11-19(21)25/h5-12,14,17H,4,13,15H2,1-3H3,(H,26,30)
InChIKeyBXWRNMWMKCKNNE-UHFFFAOYSA-N
XLogP3.80
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-3-[cyano(methyl)amino]-1-(2-methylphenyl)-3-oxopropyl]-1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxamide
CID 123717534
N-[(1S)-3-(cyclopentylamino)-1-(2-methylphenyl)-3-oxopropyl]-1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxamide
CID 67379566
(3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 90093922
1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 161495954
(3S)-3-[[1-(2-fluorophenyl)-5-(pyridin-2-ylmethoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 90094194
(3S)-3-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid
CID 90093749
N-[(3,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-5-methylpyrazole-3-carboxamide
CID 110412991
N-(3-acetamidopropyl)-1-(2-fluorophenyl)-5-methylpyrazole-3-carboxamide
CID 110630786
ethyl 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoate
CID 71257893
(3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 67362931
(3S)-3-(2-ethyl-4-methoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 90096121
(3S)-3-(4-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 67380157

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)butanoate?
The IUPAC name of ethyl 4-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)butanoate (CID 163472725) is ethyl 4-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)butanoate.
What is the SMILES notation for ethyl 4-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)butanoate?
The canonical SMILES for ethyl 4-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)butanoate is CCOC(=O)CC(CNC(=O)c1cc(OC)n(-c2ccccc2F)n1)c1ccccc1C.
What is the InChIKey of ethyl 4-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)butanoate?
The InChIKey is BXWRNMWMKCKNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-4-32-23(29)13-17(18-10-6-5-9-16(18)2)15-26-24(30)20-14-22(31-3)28(27-20)21-12-8-7-11-19(21)25/h5-12,14,17H,4,13,15H2,1-3H3,(H,26,30).
What are the key properties of ethyl 4-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)butanoate?
ethyl 4-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)butanoate has a molecular weight of 439.49 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)butanoate is sourced from PubChem (CID 163472725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).