methyl (2S)-2-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoate

C24H24FN3O5 — CID 176546091

IUPACmethyl (2S)-2-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2c(O)cccc2OC)n(C2=C=C=C(F)C=C2)n1
InChIInChI=1S/C24H24FN3O5/c1-14(2)12-18(24(31)33-4)26-23(30)17-13-19(22-20(29)6-5-7-21(22)32-3)28(27-17)16-10-8-15(25)9-11-16/h5-8,10,13-14,18,29H,12H2,1-4H3,(H,26,30)/t18-/m0/s1
InChIKeyVJUCWBWTZNLKOS-SFHVURJKSA-N
MW453.47 g/mol
LogP3.60
Rot. Bonds8

About methyl (2S)-2-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoate (PubChem CID 176546091) has the molecular formula C24H24FN3O5 and a molecular weight of 453.47 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoate
PubChem CID176546091
Molecular FormulaC24H24FN3O5
Molecular Weight453.47 g/mol
Exact Mass453.17
IUPAC Namemethyl (2S)-2-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2c(O)cccc2OC)n(C2=C=C=C(F)C=C2)n1
InChIInChI=1S/C24H24FN3O5/c1-14(2)12-18(24(31)33-4)26-23(30)17-13-19(22-20(29)6-5-7-21(22)32-3)28(27-17)16-10-8-15(25)9-11-16/h5-8,10,13-14,18,29H,12H2,1-4H3,(H,26,30)/t18-/m0/s1
InChIKeyVJUCWBWTZNLKOS-SFHVURJKSA-N
XLogP3.60
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

(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
3-cyclohexyl-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]propanoic acid
CID 176546104
(3S)-3-[[5-[2-(carboxymethoxy)-6-hydroxyphenyl]-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 176546107
(3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 176546097
tert-butyl (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoate
CID 176546102
2-[2-[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-3-[[(3S)-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]carbamoyl]pyrazol-5-yl]-3-hydroxyphenoxy]acetic acid
CID 176546085
N-(1-cyclohexylethenyl)-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carboxamide
CID 176546099
methyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate
CID 118568645
(3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 118568789
methyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate
CID 139393478
ethane;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]acetate
CID 144973879
ethyl 3-[[2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoate
CID 139393473

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoate (CID 176546091) is methyl (2S)-2-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2c(O)cccc2OC)n(C2=C=C=C(F)C=C2)n1.
What is the InChIKey of methyl (2S)-2-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoate?
The InChIKey is VJUCWBWTZNLKOS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24FN3O5/c1-14(2)12-18(24(31)33-4)26-23(30)17-13-19(22-20(29)6-5-7-21(22)32-3)28(27-17)16-10-8-15(25)9-11-16/h5-8,10,13-14,18,29H,12H2,1-4H3,(H,26,30)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoate has a molecular weight of 453.47 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 176546091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).