3-[4-methoxy-3-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid

C25H29N3O5 — CID 20777264

IUPAC3-[4-methoxy-3-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(CC(OC(C)C)C(=O)O)cc1CNC(=O)c1cc(-c2ccccc2)nn1C
InChIInChI=1S/C25H29N3O5/c1-16(2)33-23(25(30)31)13-17-10-11-22(32-4)19(12-17)15-26-24(29)21-14-20(27-28(21)3)18-8-6-5-7-9-18/h5-12,14,16,23H,13,15H2,1-4H3,(H,26,29)(H,30,31)
InChIKeyMDORSAJUZXPZHP-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.45
Rot. Bonds10

About 3-[4-methoxy-3-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid

3-[4-methoxy-3-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 20777264) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-[4-methoxy-3-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID20777264
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name3-[4-methoxy-3-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(CC(OC(C)C)C(=O)O)cc1CNC(=O)c1cc(-c2ccccc2)nn1C
InChIInChI=1S/C25H29N3O5/c1-16(2)33-23(25(30)31)13-17-10-11-22(32-4)19(12-17)15-26-24(29)21-14-20(27-28(21)3)18-8-6-5-7-9-18/h5-12,14,16,23H,13,15H2,1-4H3,(H,26,29)(H,30,31)
InChIKeyMDORSAJUZXPZHP-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777285
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-[4-methoxy-3-[1-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]ethyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 22494198
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-(3-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide
CID 121088682
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493937
3-(3-methoxyphenyl)-1-methyl-N-[(4-phenylmethoxyphenyl)methyl]pyrazole-5-carboxamide
CID 121088744
2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-phenylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11317685
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 46105412
ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22494185

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[4-methoxy-3-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid (CID 20777264) is 3-[4-methoxy-3-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[4-methoxy-3-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[4-methoxy-3-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid is COc1ccc(CC(OC(C)C)C(=O)O)cc1CNC(=O)c1cc(-c2ccccc2)nn1C.
What is the InChIKey of 3-[4-methoxy-3-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is MDORSAJUZXPZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-16(2)33-23(25(30)31)13-17-10-11-22(32-4)19(12-17)15-26-24(29)21-14-20(27-28(21)3)18-8-6-5-7-9-18/h5-12,14,16,23H,13,15H2,1-4H3,(H,26,29)(H,30,31).
What are the key properties of 3-[4-methoxy-3-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
3-[4-methoxy-3-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 451.52 g/mol, XLogP of 3.45, 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-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 20777264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).