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

C30H31N3O4 — CID 11179502

IUPAC2-methyl-2-[2-methyl-4-[[[1-methyl-5-[4-(2-methylphenyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1cc(CNC(=O)c2cc(-c3ccc(-c4ccccc4C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C30H31N3O4/c1-19-8-6-7-9-24(19)22-11-13-23(14-12-22)26-17-25(32-33(26)5)28(34)31-18-21-10-15-27(20(2)16-21)37-30(3,4)29(35)36/h6-17H,18H2,1-5H3,(H,31,34)(H,35,36)
InChIKeyBIPCJUYHEQBDLC-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.54
Rot. Bonds8

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

2-methyl-2-[2-methyl-4-[[[1-methyl-5-[4-(2-methylphenyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 11179502) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[[[1-methyl-5-[4-(2-methylphenyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[[[1-methyl-5-[4-(2-methylphenyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
PubChem CID11179502
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name2-methyl-2-[2-methyl-4-[[[1-methyl-5-[4-(2-methylphenyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1cc(CNC(=O)c2cc(-c3ccc(-c4ccccc4C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C30H31N3O4/c1-19-8-6-7-9-24(19)22-11-13-23(14-12-22)26-17-25(32-33(26)5)28(34)31-18-21-10-15-27(20(2)16-21)37-30(3,4)29(35)36/h6-17H,18H2,1-5H3,(H,31,34)(H,35,36)
InChIKeyBIPCJUYHEQBDLC-UHFFFAOYSA-N
XLogP5.54
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.54
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-(2-methylphenyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-[4-(2-methylphenyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid (CID 11179502) is 2-methyl-2-[2-methyl-4-[[[1-methyl-5-[4-(2-methylphenyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[[[1-methyl-5-[4-(2-methylphenyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[[[1-methyl-5-[4-(2-methylphenyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid is Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccccc4C)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-(2-methylphenyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
The InChIKey is BIPCJUYHEQBDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-19-8-6-7-9-24(19)22-11-13-23(14-12-22)26-17-25(32-33(26)5)28(34)31-18-21-10-15-27(20(2)16-21)37-30(3,4)29(35)36/h6-17H,18H2,1-5H3,(H,31,34)(H,35,36).
What are the key properties of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-[4-(2-methylphenyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[[[1-methyl-5-[4-(2-methylphenyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 497.60 g/mol, XLogP of 5.54, 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-(2-methylphenyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 11179502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).