2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyridin-4-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid

C28H28N4O4 — CID 11283113

IUPAC2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyridin-4-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1cc(CNC(=O)c2cc(-c3ccc(-c4ccncc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C28H28N4O4/c1-18-15-19(5-10-25(18)36-28(2,3)27(34)35)17-30-26(33)23-16-24(32(4)31-23)22-8-6-20(7-9-22)21-11-13-29-14-12-21/h5-16H,17H2,1-4H3,(H,30,33)(H,34,35)
InChIKeyUFKREXXXYPUDAP-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.63
Rot. Bonds8

About 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyridin-4-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyridin-4-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 11283113) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyridin-4-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyridin-4-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
PubChem CID11283113
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyridin-4-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1cc(CNC(=O)c2cc(-c3ccc(-c4ccncc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C28H28N4O4/c1-18-15-19(5-10-25(18)36-28(2,3)27(34)35)17-30-26(33)23-16-24(32(4)31-23)22-8-6-20(7-9-22)21-11-13-29-14-12-21/h5-16H,17H2,1-4H3,(H,30,33)(H,34,35)
InChIKeyUFKREXXXYPUDAP-UHFFFAOYSA-N
XLogP4.63
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyridin-4-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyridin-4-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid (CID 11283113) is 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyridin-4-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyridin-4-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyridin-4-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid is Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccncc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyridin-4-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
The InChIKey is UFKREXXXYPUDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-18-15-19(5-10-25(18)36-28(2,3)27(34)35)17-30-26(33)23-16-24(32(4)31-23)22-8-6-20(7-9-22)21-11-13-29-14-12-21/h5-16H,17H2,1-4H3,(H,30,33)(H,34,35).
What are the key properties of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyridin-4-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyridin-4-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 484.56 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyridin-4-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 11283113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).