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

C26H31N3O5 — CID 22494198

IUPAC3-[4-methoxy-3-[1-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]ethyl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(CC(OC(C)C)C(=O)O)cc1C(C)NC(=O)c1cc(-c2ccccc2)n(C)n1
InChIInChI=1S/C26H31N3O5/c1-16(2)34-24(26(31)32)14-18-11-12-23(33-5)20(13-18)17(3)27-25(30)21-15-22(29(4)28-21)19-9-7-6-8-10-19/h6-13,15-17,24H,14H2,1-5H3,(H,27,30)(H,31,32)
InChIKeyMHBOLSMIPYGWAG-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.01
Rot. Bonds10

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

3-[4-methoxy-3-[1-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]ethyl]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 22494198) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-[4-methoxy-3-[1-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]ethyl]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-[1-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]ethyl]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID22494198
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name3-[4-methoxy-3-[1-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]ethyl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(CC(OC(C)C)C(=O)O)cc1C(C)NC(=O)c1cc(-c2ccccc2)n(C)n1
InChIInChI=1S/C26H31N3O5/c1-16(2)34-24(26(31)32)14-18-11-12-23(33-5)20(13-18)17(3)27-25(30)21-15-22(29(4)28-21)19-9-7-6-8-10-19/h6-13,15-17,24H,14H2,1-5H3,(H,27,30)(H,31,32)
InChIKeyMHBOLSMIPYGWAG-UHFFFAOYSA-N
XLogP4.01
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-methoxy-3-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777264
3-[3-[1-[(2-ethyl-5-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22494080
5-(4-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylethyl]pyrazole-3-carboxamide
CID 93013913
5-(4-methoxyphenyl)-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide
CID 46104570
3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777285
N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxamide
CID 92614454
5-(3-methoxyphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 46171148
5-(4-tert-butylphenyl)-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide
CID 46105004
N-[3-(2-methoxyphenyl)propyl]-1-methyl-5-phenylpyrazole-3-carboxamide
CID 77083429
3-[4-methoxy-3-[(4-phenylphenyl)methoxyiminomethyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 87652396
5-(difluoromethoxy)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methylpyrazole-3-carboxamide
CID 167850440
1-benzyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]-6-oxopyridazine-3-carboxamide
CID 51212377

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[1-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]ethyl]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[4-methoxy-3-[1-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]ethyl]phenyl]-2-propan-2-yloxypropanoic acid (CID 22494198) is 3-[4-methoxy-3-[1-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]ethyl]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[4-methoxy-3-[1-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]ethyl]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[4-methoxy-3-[1-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]ethyl]phenyl]-2-propan-2-yloxypropanoic acid is COc1ccc(CC(OC(C)C)C(=O)O)cc1C(C)NC(=O)c1cc(-c2ccccc2)n(C)n1.
What is the InChIKey of 3-[4-methoxy-3-[1-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]ethyl]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is MHBOLSMIPYGWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-16(2)34-24(26(31)32)14-18-11-12-23(33-5)20(13-18)17(3)27-25(30)21-15-22(29(4)28-21)19-9-7-6-8-10-19/h6-13,15-17,24H,14H2,1-5H3,(H,27,30)(H,31,32).
What are the key properties of 3-[4-methoxy-3-[1-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]ethyl]phenyl]-2-propan-2-yloxypropanoic acid?
3-[4-methoxy-3-[1-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]ethyl]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 465.55 g/mol, XLogP of 4.01, 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-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]ethyl]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 22494198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).