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

C28H35N3O5 — CID 11477433

IUPAC2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid
SMILESCCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(OC)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H35N3O5/c1-8-31-22(19-10-12-20(13-11-19)27(2,3)4)16-21(30-31)25(32)29-17-18-9-14-23(24(15-18)35-7)36-28(5,6)26(33)34/h9-16H,8,17H2,1-7H3,(H,29,32)(H,33,34)
InChIKeyRRZTUCGMIFUIDD-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.05
Rot. Bonds9

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

2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid (PubChem CID 11477433) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid
PubChem CID11477433
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Name2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid
SMILESCCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(OC)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H35N3O5/c1-8-31-22(19-10-12-20(13-11-19)27(2,3)4)16-21(30-31)25(32)29-17-18-9-14-23(24(15-18)35-7)36-28(5,6)26(33)34/h9-16H,8,17H2,1-7H3,(H,29,32)(H,33,34)
InChIKeyRRZTUCGMIFUIDD-UHFFFAOYSA-N
XLogP5.05
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.05
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-ethylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid (CID 11477433) is 2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid is CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(OC)c2)cc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid?
The InChIKey is RRZTUCGMIFUIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-8-31-22(19-10-12-20(13-11-19)27(2,3)4)16-21(30-31)25(32)29-17-18-9-14-23(24(15-18)35-7)36-28(5,6)26(33)34/h9-16H,8,17H2,1-7H3,(H,29,32)(H,33,34).
What are the key properties of 2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid?
2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid has a molecular weight of 493.60 g/mol, XLogP of 5.05, 9 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-ethylpyrazole-3-carbonyl]amino]methyl]-2-methoxyphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11477433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).