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

C28H35N3O4 — CID 11784860

IUPAC2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H35N3O4/c1-8-31-23(20-10-12-21(13-11-20)27(3,4)5)16-22(30-31)25(32)29-17-19-9-14-24(18(2)15-19)35-28(6,7)26(33)34/h9-16H,8,17H2,1-7H3,(H,29,32)(H,33,34)
InChIKeyAUKXWOYKKNDADD-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.35
Rot. Bonds8

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

2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 11784860) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID11784860
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H35N3O4/c1-8-31-23(20-10-12-21(13-11-20)27(3,4)5)16-22(30-31)25(32)29-17-19-9-14-24(18(2)15-19)35-28(6,7)26(33)34/h9-16H,8,17H2,1-7H3,(H,29,32)(H,33,34)
InChIKeyAUKXWOYKKNDADD-UHFFFAOYSA-N
XLogP5.35
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11352791
2-[4-[[[2-[3-(4-tert-butylphenyl)-1-methylpyrazol-5-yl]acetyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 67541794
5-(4-tert-butylphenyl)-1-ethyl-N-propan-2-ylpyrazole-3-carboxamide
CID 46104950
2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-phenylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11317685
5-(4-tert-butylphenyl)-1-ethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrazole-3-carboxamide
CID 46104978
N-benzyl-5-(4-tert-butylphenyl)-1-ethyl-N-methylpyrazole-3-carboxamide
CID 42879111
5-(4-tert-butylphenyl)-N-[(4-fluorophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 46105017
ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(3-piperidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoate
CID 69147832
2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid
CID 90906710
2-methyl-2-[2-methyl-4-[[[1-methyl-4-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]pentanoic acid
CID 69148963
1-ethyl-5-(4-ethylphenyl)pyrazole-3-carboxylic acid
CID 45037411

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 11784860) is 2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid is CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)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-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is AUKXWOYKKNDADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-8-31-23(20-10-12-21(13-11-20)27(3,4)5)16-22(30-31)25(32)29-17-19-9-14-24(18(2)15-19)35-28(6,7)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-methylphenoxy]-2-methylpropanoic acid?
2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 477.61 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11784860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).