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

C26H29N3O5 — CID 11259787

IUPAC2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-prop-2-enoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESC=CCOc1ccc(-c2cc(C(=O)NCc3ccc(OC(C)(C)C(=O)O)c(C)c3)nn2C)cc1
InChIInChI=1S/C26H29N3O5/c1-6-13-33-20-10-8-19(9-11-20)22-15-21(28-29(22)5)24(30)27-16-18-7-12-23(17(2)14-18)34-26(3,4)25(31)32/h6-12,14-15H,1,13,16H2,2-5H3,(H,27,30)(H,31,32)
InChIKeyVFDBFQYMWTVKKS-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.13
Rot. Bonds10

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

2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-prop-2-enoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 11259787) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-prop-2-enoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-prop-2-enoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
PubChem CID11259787
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-prop-2-enoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESC=CCOc1ccc(-c2cc(C(=O)NCc3ccc(OC(C)(C)C(=O)O)c(C)c3)nn2C)cc1
InChIInChI=1S/C26H29N3O5/c1-6-13-33-20-10-8-19(9-11-20)22-15-21(28-29(22)5)24(30)27-16-18-7-12-23(17(2)14-18)34-26(3,4)25(31)32/h6-12,14-15H,1,13,16H2,2-5H3,(H,27,30)(H,31,32)
InChIKeyVFDBFQYMWTVKKS-UHFFFAOYSA-N
XLogP4.13
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-prop-2-enoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-prop-2-enoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid (CID 11259787) is 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-prop-2-enoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-prop-2-enoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-prop-2-enoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid is C=CCOc1ccc(-c2cc(C(=O)NCc3ccc(OC(C)(C)C(=O)O)c(C)c3)nn2C)cc1.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-prop-2-enoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
The InChIKey is VFDBFQYMWTVKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-6-13-33-20-10-8-19(9-11-20)22-15-21(28-29(22)5)24(30)27-16-18-7-12-23(17(2)14-18)34-26(3,4)25(31)32/h6-12,14-15H,1,13,16H2,2-5H3,(H,27,30)(H,31,32).
What are the key properties of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-prop-2-enoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-prop-2-enoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 463.53 g/mol, XLogP of 4.13, 10 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-prop-2-enoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 11259787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).