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

C32H42N4O5 — CID 11227195

IUPAC2-[4-[[[5-(4-tert-butylphenyl)-1-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(CCN3CCOCC3)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C32H42N4O5/c1-22-19-23(7-12-28(22)41-32(5,6)30(38)39)21-33-29(37)26-20-27(24-8-10-25(11-9-24)31(2,3)4)36(34-26)14-13-35-15-17-40-18-16-35/h7-12,19-20H,13-18,21H2,1-6H3,(H,33,37)(H,38,39)
InChIKeyDXXVQQWYZBGCPX-UHFFFAOYSA-N
MW562.71 g/mol
LogP4.66
Rot. Bonds10

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

2-[4-[[[5-(4-tert-butylphenyl)-1-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 11227195) has the molecular formula C32H42N4O5 and a molecular weight of 562.71 g/mol. Its IUPAC name is 2-[4-[[[5-(4-tert-butylphenyl)-1-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[5-(4-tert-butylphenyl)-1-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID11227195
Molecular FormulaC32H42N4O5
Molecular Weight562.71 g/mol
Exact Mass562.32
IUPAC Name2-[4-[[[5-(4-tert-butylphenyl)-1-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(CCN3CCOCC3)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C32H42N4O5/c1-22-19-23(7-12-28(22)41-32(5,6)30(38)39)21-33-29(37)26-20-27(24-8-10-25(11-9-24)31(2,3)4)36(34-26)14-13-35-15-17-40-18-16-35/h7-12,19-20H,13-18,21H2,1-6H3,(H,33,37)(H,38,39)
InChIKeyDXXVQQWYZBGCPX-UHFFFAOYSA-N
XLogP4.66
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-(4-tert-butylphenyl)-1-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[5-(4-tert-butylphenyl)-1-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 11227195) is 2-[4-[[[5-(4-tert-butylphenyl)-1-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[5-(4-tert-butylphenyl)-1-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[5-(4-tert-butylphenyl)-1-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(CCN3CCOCC3)n2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[[[5-(4-tert-butylphenyl)-1-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is DXXVQQWYZBGCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O5/c1-22-19-23(7-12-28(22)41-32(5,6)30(38)39)21-33-29(37)26-20-27(24-8-10-25(11-9-24)31(2,3)4)36(34-26)14-13-35-15-17-40-18-16-35/h7-12,19-20H,13-18,21H2,1-6H3,(H,33,37)(H,38,39).
What are the key properties of 2-[4-[[[5-(4-tert-butylphenyl)-1-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[[[5-(4-tert-butylphenyl)-1-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 562.71 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[5-(4-tert-butylphenyl)-1-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11227195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).