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

C28H26FN3O5 — CID 118568645

IUPACmethyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C28H26FN3O5/c1-35-24-10-7-11-25(36-2)26(24)23-17-21(31-32(23)20-14-12-19(29)13-15-20)27(33)30-22(28(34)37-3)16-18-8-5-4-6-9-18/h4-15,17,22H,16H2,1-3H3,(H,30,33)/t22-/m0/s1
InChIKeyLPCNCGHXWVNKBN-QFIPXVFZSA-N
MW503.53 g/mol
LogP4.21
Rot. Bonds9

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

methyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate (PubChem CID 118568645) has the molecular formula C28H26FN3O5 and a molecular weight of 503.53 g/mol. Its IUPAC name is methyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate
PubChem CID118568645
Molecular FormulaC28H26FN3O5
Molecular Weight503.53 g/mol
Exact Mass503.19
IUPAC Namemethyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C28H26FN3O5/c1-35-24-10-7-11-25(36-2)26(24)23-17-21(31-32(23)20-14-12-19(29)13-15-20)27(33)30-22(28(34)37-3)16-18-8-5-4-6-9-18/h4-15,17,22H,16H2,1-3H3,(H,30,33)/t22-/m0/s1
InChIKeyLPCNCGHXWVNKBN-QFIPXVFZSA-N
XLogP4.21
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate
CID 139393478
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
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl 2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetate
CID 139375085
methyl (2R)-2-[[2-(benzylamino)acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 69416606
methyl 2-[(3-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531470
methyl 2-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177933
(3S)-3-[[1-(3-fluorophenyl)-5-[2-methoxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 118568500
methyl 3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 3091440
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate (CID 118568645) is methyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(F)cc2)n1.
What is the InChIKey of methyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is LPCNCGHXWVNKBN-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26FN3O5/c1-35-24-10-7-11-25(36-2)26(24)23-17-21(31-32(23)20-14-12-19(29)13-15-20)27(33)30-22(28(34)37-3)16-18-8-5-4-6-9-18/h4-15,17,22H,16H2,1-3H3,(H,30,33)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 503.53 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 118568645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).