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

C26H31N3O4 — CID 11442294

IUPAC2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1cc(CNC(=O)c2cc(-c3ccc(C(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C26H31N3O4/c1-16(2)19-8-10-20(11-9-19)22-14-21(28-29(22)6)24(30)27-15-18-7-12-23(17(3)13-18)33-26(4,5)25(31)32/h7-14,16H,15H2,1-6H3,(H,27,30)(H,31,32)
InChIKeyICQSHZWOSZQXQP-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.69
Rot. Bonds8

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

2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 11442294) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
PubChem CID11442294
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1cc(CNC(=O)c2cc(-c3ccc(C(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C26H31N3O4/c1-16(2)19-8-10-20(11-9-19)22-14-21(28-29(22)6)24(30)27-15-18-7-12-23(17(3)13-18)33-26(4,5)25(31)32/h7-14,16H,15H2,1-6H3,(H,27,30)(H,31,32)
InChIKeyICQSHZWOSZQXQP-UHFFFAOYSA-N
XLogP4.69
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid (CID 11442294) is 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-propan-2-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-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid is Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)C)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-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
The InChIKey is ICQSHZWOSZQXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-16(2)19-8-10-20(11-9-19)22-14-21(28-29(22)6)24(30)27-15-18-7-12-23(17(3)13-18)33-26(4,5)25(31)32/h7-14,16H,15H2,1-6H3,(H,27,30)(H,31,32).
What are the key properties of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 449.55 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 11442294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).