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

C27H24FN3O5 — CID 118568543

IUPAC(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)nn1-c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O5/c1-35-23-9-6-10-24(36-2)25(23)22-16-20(30-31(22)19-13-11-18(28)12-14-19)26(32)29-21(27(33)34)15-17-7-4-3-5-8-17/h3-14,16,21H,15H2,1-2H3,(H,29,32)(H,33,34)/t21-/m0/s1
InChIKeyOEMAGBIOQZCAQJ-NRFANRHFSA-N
MW489.50 g/mol
LogP4.12
Rot. Bonds9

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

(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 118568543) has the molecular formula C27H24FN3O5 and a molecular weight of 489.50 g/mol. Its IUPAC name is (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID118568543
Molecular FormulaC27H24FN3O5
Molecular Weight489.50 g/mol
Exact Mass489.17
IUPAC Name(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)nn1-c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O5/c1-35-23-9-6-10-24(36-2)25(23)22-16-20(30-31(22)19-13-11-18(28)12-14-19)26(32)29-21(27(33)34)15-17-7-4-3-5-8-17/h3-14,16,21H,15H2,1-2H3,(H,29,32)(H,33,34)/t21-/m0/s1
InChIKeyOEMAGBIOQZCAQJ-NRFANRHFSA-N
XLogP4.12
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid (CID 118568543) is (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid is COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)nn1-c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is OEMAGBIOQZCAQJ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24FN3O5/c1-35-23-9-6-10-24(36-2)25(23)22-16-20(30-31(22)19-13-11-18(28)12-14-19)26(32)29-21(27(33)34)15-17-7-4-3-5-8-17/h3-14,16,21H,15H2,1-2H3,(H,29,32)(H,33,34)/t21-/m0/s1.
What are the key properties of (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 489.50 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 118568543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).