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

C29H29N3O4 — CID 11167613

IUPAC2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1cc(CNC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C29H29N3O4/c1-19-16-20(10-15-26(19)36-29(2,3)28(34)35)18-30-27(33)24-17-25(32(4)31-24)23-13-11-22(12-14-23)21-8-6-5-7-9-21/h5-17H,18H2,1-4H3,(H,30,33)(H,34,35)
InChIKeySMURNEUIYATOSV-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.23
Rot. Bonds8

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

2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 11167613) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
PubChem CID11167613
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1cc(CNC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C29H29N3O4/c1-19-16-20(10-15-26(19)36-29(2,3)28(34)35)18-30-27(33)24-17-25(32(4)31-24)23-13-11-22(12-14-23)21-8-6-5-7-9-21/h5-17H,18H2,1-4H3,(H,30,33)(H,34,35)
InChIKeySMURNEUIYATOSV-UHFFFAOYSA-N
XLogP5.23
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.23
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-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid (CID 11167613) is 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid is Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccccc4)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-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
The InChIKey is SMURNEUIYATOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-19-16-20(10-15-26(19)36-29(2,3)28(34)35)18-30-27(33)24-17-25(32(4)31-24)23-13-11-22(12-14-23)21-8-6-5-7-9-21/h5-17H,18H2,1-4H3,(H,30,33)(H,34,35).
What are the key properties of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 483.57 g/mol, XLogP of 5.23, 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-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 11167613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).