2-[4-[[[3-(4-tert-butylphenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid

C26H31N3O4 — CID 11247908

IUPAC2-[4-[[[3-(4-tert-butylphenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n[nH]2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C26H31N3O4/c1-16-13-17(7-12-22(16)33-26(5,6)24(31)32)15-27-23(30)21-14-20(28-29-21)18-8-10-19(11-9-18)25(2,3)4/h7-14H,15H2,1-6H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyIFNFZYFWAKNNLC-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.85
Rot. Bonds7

About 2-[4-[[[3-(4-tert-butylphenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[[[3-(4-tert-butylphenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 11247908) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[4-[[[3-(4-tert-butylphenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[3-(4-tert-butylphenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID11247908
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name2-[4-[[[3-(4-tert-butylphenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n[nH]2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C26H31N3O4/c1-16-13-17(7-12-22(16)33-26(5,6)24(31)32)15-27-23(30)21-14-20(28-29-21)18-8-10-19(11-9-18)25(2,3)4/h7-14H,15H2,1-6H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyIFNFZYFWAKNNLC-UHFFFAOYSA-N
XLogP4.85
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-(4-tert-butylphenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[3-(4-tert-butylphenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 11247908) is 2-[4-[[[3-(4-tert-butylphenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[3-(4-tert-butylphenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[3-(4-tert-butylphenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n[nH]2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[[[3-(4-tert-butylphenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is IFNFZYFWAKNNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-16-13-17(7-12-22(16)33-26(5,6)24(31)32)15-27-23(30)21-14-20(28-29-21)18-8-10-19(11-9-18)25(2,3)4/h7-14H,15H2,1-6H3,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 2-[4-[[[3-(4-tert-butylphenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[[[3-(4-tert-butylphenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 449.55 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-(4-tert-butylphenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11247908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).