3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid

C25H29N3O5 — CID 20777285

IUPAC3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(CC(OC(C)C)C(=O)O)cc1CNC(=O)c1cc(C)nn1-c1ccccc1
InChIInChI=1S/C25H29N3O5/c1-16(2)33-23(25(30)31)14-18-10-11-22(32-4)19(13-18)15-26-24(29)21-12-17(3)27-28(21)20-8-6-5-7-9-20/h5-13,16,23H,14-15H2,1-4H3,(H,26,29)(H,30,31)
InChIKeyNKIIARMIRJKHHX-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.54
Rot. Bonds10

About 3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid

3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 20777285) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID20777285
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(CC(OC(C)C)C(=O)O)cc1CNC(=O)c1cc(C)nn1-c1ccccc1
InChIInChI=1S/C25H29N3O5/c1-16(2)33-23(25(30)31)14-18-10-11-22(32-4)19(13-18)15-26-24(29)21-12-17(3)27-28(21)20-8-6-5-7-9-20/h5-13,16,23H,14-15H2,1-4H3,(H,26,29)(H,30,31)
InChIKeyNKIIARMIRJKHHX-UHFFFAOYSA-N
XLogP3.54
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-methoxy-3-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777264
3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22494244
3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777274
3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777316
3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777344
3-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazole-5-carboxamide
CID 9404708
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide
CID 5178195
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493937
ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22494185
(2R)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546917
(2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546925
5-methyl-2-phenyl-N-(3-phenylpropyl)pyrazole-3-carboxamide
CID 20861279

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid (CID 20777285) is 3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid is COc1ccc(CC(OC(C)C)C(=O)O)cc1CNC(=O)c1cc(C)nn1-c1ccccc1.
What is the InChIKey of 3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is NKIIARMIRJKHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-16(2)33-23(25(30)31)14-18-10-11-22(32-4)19(13-18)15-26-24(29)21-12-17(3)27-28(21)20-8-6-5-7-9-20/h5-13,16,23H,14-15H2,1-4H3,(H,26,29)(H,30,31).
What are the key properties of 3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 451.52 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 20777285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).