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

C27H33N3O5 — CID 44562841

IUPAC2-[4-[[[5-(4-tert-butylphenyl)-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid
SMILESCOc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H33N3O5/c1-26(2,3)19-11-9-18(10-12-19)21-15-20(29-30(21)6)24(31)28-16-17-8-13-22(23(14-17)34-7)35-27(4,5)25(32)33/h8-15H,16H2,1-7H3,(H,28,31)(H,32,33)
InChIKeyKVEBPUYXZVOHOR-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.57
Rot. Bonds8

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

2-[4-[[[5-(4-tert-butylphenyl)-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid (PubChem CID 44562841) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[4-[[[5-(4-tert-butylphenyl)-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[5-(4-tert-butylphenyl)-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid
PubChem CID44562841
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name2-[4-[[[5-(4-tert-butylphenyl)-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid
SMILESCOc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H33N3O5/c1-26(2,3)19-11-9-18(10-12-19)21-15-20(29-30(21)6)24(31)28-16-17-8-13-22(23(14-17)34-7)35-27(4,5)25(32)33/h8-15H,16H2,1-7H3,(H,28,31)(H,32,33)
InChIKeyKVEBPUYXZVOHOR-UHFFFAOYSA-N
XLogP4.57
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-(4-tert-butylphenyl)-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[5-(4-tert-butylphenyl)-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid (CID 44562841) is 2-[4-[[[5-(4-tert-butylphenyl)-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[5-(4-tert-butylphenyl)-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[5-(4-tert-butylphenyl)-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid is COc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[[[5-(4-tert-butylphenyl)-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid?
The InChIKey is KVEBPUYXZVOHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-26(2,3)19-11-9-18(10-12-19)21-15-20(29-30(21)6)24(31)28-16-17-8-13-22(23(14-17)34-7)35-27(4,5)25(32)33/h8-15H,16H2,1-7H3,(H,28,31)(H,32,33).
What are the key properties of 2-[4-[[[5-(4-tert-butylphenyl)-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid?
2-[4-[[[5-(4-tert-butylphenyl)-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid has a molecular weight of 479.58 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[5-(4-tert-butylphenyl)-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 44562841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).