2-[4-[[[3-(4-tert-butylphenyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid

C26H31N3O4 — CID 11374318

IUPAC2-[4-[[[3-(4-tert-butylphenyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCn1nc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C26H31N3O4/c1-25(2,3)19-11-9-18(10-12-19)21-15-22(29(6)28-21)23(30)27-16-17-7-13-20(14-8-17)33-26(4,5)24(31)32/h7-15H,16H2,1-6H3,(H,27,30)(H,31,32)
InChIKeyMNZSYDYUUQTJOB-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.56
Rot. Bonds7

About 2-[4-[[[3-(4-tert-butylphenyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid

2-[4-[[[3-(4-tert-butylphenyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 11374318) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[4-[[[3-(4-tert-butylphenyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[3-(4-tert-butylphenyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID11374318
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name2-[4-[[[3-(4-tert-butylphenyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCn1nc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C26H31N3O4/c1-25(2,3)19-11-9-18(10-12-19)21-15-22(29(6)28-21)23(30)27-16-17-7-13-20(14-8-17)33-26(4,5)24(31)32/h7-15H,16H2,1-6H3,(H,27,30)(H,31,32)
InChIKeyMNZSYDYUUQTJOB-UHFFFAOYSA-N
XLogP4.56
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[[3-(4-tert-butylphenyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

trans-3-(4-((5-(4-tert-butylcyclohexyl)-3-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)propanoic acid
CID 10030948
2-(4-((3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)acetic acid
CID 10076914
2-Methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11155783
2-Methyl-2-[2-methyl-4-[[[1-methyl-3-(4-propan-2-ylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11166818
2-Methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11167613
2-[4-[[[5-(4-Tert-butylphenyl)-1-prop-2-enylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11167738
2-Methyl-2-[2-methyl-4-[[[1-methyl-5-[4-(2-methylphenyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11179502
2-[4-[[[5-[4-(Furan-3-yl)phenyl]-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11190667
2-Methyl-2-[2-methyl-4-[[[1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11225048
2-[4-[[[5-(4-Tert-butylphenyl)-1-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11227195
2-Methyl-2-[2-methyl-4-[[[1-methyl-5-(4-morpholin-4-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11237218
2-[4-[[[3-(4-tert-butylphenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11247908

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-(4-tert-butylphenyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[3-(4-tert-butylphenyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid (CID 11374318) is 2-[4-[[[3-(4-tert-butylphenyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[3-(4-tert-butylphenyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[3-(4-tert-butylphenyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid is Cn1nc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[[[3-(4-tert-butylphenyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is MNZSYDYUUQTJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-25(2,3)19-11-9-18(10-12-19)21-15-22(29(6)28-21)23(30)27-16-17-7-13-20(14-8-17)33-26(4,5)24(31)32/h7-15H,16H2,1-6H3,(H,27,30)(H,31,32).
What are the key properties of 2-[4-[[[3-(4-tert-butylphenyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
2-[4-[[[3-(4-tert-butylphenyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 449.55 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-(4-tert-butylphenyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11374318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).