(3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C25H28FN3O5 — CID 90093922

IUPAC(3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCCC(C)(O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1F
InChIInChI=1S/C25H28FN3O5/c1-4-25(3,33)15-34-22-13-20(28-29(22)21-12-8-7-11-18(21)26)24(32)27-19(14-23(30)31)17-10-6-5-9-16(17)2/h5-13,19,33H,4,14-15H2,1-3H3,(H,27,32)(H,30,31)/t19-,25?/m0/s1
InChIKeyNJOCEURDIOAVAG-UBDBMELISA-N
MW469.51 g/mol
LogP3.81
Rot. Bonds10

About (3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 90093922) has the molecular formula C25H28FN3O5 and a molecular weight of 469.51 g/mol. Its IUPAC name is (3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID90093922
Molecular FormulaC25H28FN3O5
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Name(3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCCC(C)(O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1F
InChIInChI=1S/C25H28FN3O5/c1-4-25(3,33)15-34-22-13-20(28-29(22)21-12-8-7-11-18(21)26)24(32)27-19(14-23(30)31)17-10-6-5-9-16(17)2/h5-13,19,33H,4,14-15H2,1-3H3,(H,27,32)(H,30,31)/t19-,25?/m0/s1
InChIKeyNJOCEURDIOAVAG-UBDBMELISA-N
XLogP3.81
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 90093922) is (3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is CCC(C)(O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1F.
What is the InChIKey of (3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is NJOCEURDIOAVAG-UBDBMELISA-N. The full InChI is InChI=1S/C25H28FN3O5/c1-4-25(3,33)15-34-22-13-20(28-29(22)21-12-8-7-11-18(21)26)24(32)27-19(14-23(30)31)17-10-6-5-9-16(17)2/h5-13,19,33H,4,14-15H2,1-3H3,(H,27,32)(H,30,31)/t19-,25?/m0/s1.
What are the key properties of (3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 469.51 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 90093922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).