methyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate

C24H24FN3O6 — CID 139393478

IUPACmethyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate
SMILESCOC(=O)C(=O)C[C@@H](C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H24FN3O6/c1-14(12-19(29)24(31)34-4)26-23(30)17-13-18(22-20(32-2)6-5-7-21(22)33-3)28(27-17)16-10-8-15(25)9-11-16/h5-11,13-14H,12H2,1-4H3,(H,26,30)/t14-/m1/s1
InChIKeyJTVBQNQRIYPNLZ-CQSZACIVSA-N
MW469.47 g/mol
LogP2.95
Rot. Bonds9

About methyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate

methyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate (PubChem CID 139393478) has the molecular formula C24H24FN3O6 and a molecular weight of 469.47 g/mol. Its IUPAC name is methyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate
PubChem CID139393478
Molecular FormulaC24H24FN3O6
Molecular Weight469.47 g/mol
Exact Mass469.16
IUPAC Namemethyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate
SMILESCOC(=O)C(=O)C[C@@H](C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H24FN3O6/c1-14(12-19(29)24(31)34-4)26-23(30)17-13-18(22-20(32-2)6-5-7-21(22)33-3)28(27-17)16-10-8-15(25)9-11-16/h5-11,13-14H,12H2,1-4H3,(H,26,30)/t14-/m1/s1
InChIKeyJTVBQNQRIYPNLZ-CQSZACIVSA-N
XLogP2.95
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate with MolForge

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Related Compounds

(3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 118568789
methyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate
CID 118568645
5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
CID 118395944
methyl 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate
CID 118395916
4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 118568863
(3S)-3-[[1-(3-fluorophenyl)-5-[2-methoxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 118568500
5-(2,6-dimethoxyphenyl)-N-[5-methyl-1-oxo-1-(2-oxoethylamino)hexan-3-yl]-1-(4-methylphenyl)pyrazole-3-carboxamide
CID 144973904
5-(2,6-dimethoxyphenyl)-N-[1-(4-fluoroanilino)-4-methyl-1-oxopentan-3-yl]-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide
CID 122414388
1-(4-fluorophenyl)-N-propan-2-yl-5-pyridin-3-ylpyrazole-3-carboxamide
CID 53067783
(3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 176546074
methyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
CID 146176167
(3R)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 129226749

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate?
The IUPAC name of methyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate (CID 139393478) is methyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate.
What is the SMILES notation for methyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate?
The canonical SMILES for methyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate is COC(=O)C(=O)C[C@@H](C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(F)cc2)n1.
What is the InChIKey of methyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate?
The InChIKey is JTVBQNQRIYPNLZ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H24FN3O6/c1-14(12-19(29)24(31)34-4)26-23(30)17-13-18(22-20(32-2)6-5-7-21(22)33-3)28(27-17)16-10-8-15(25)9-11-16/h5-11,13-14H,12H2,1-4H3,(H,26,30)/t14-/m1/s1.
What are the key properties of methyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate?
methyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate has a molecular weight of 469.47 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate is sourced from PubChem (CID 139393478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).