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

C31H33N3O4 — CID 69148963

IUPAC2-methyl-2-[2-methyl-4-[[[1-methyl-4-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]pentanoic acid
SMILESCCCC(C)(Oc1ccc(CNC(=O)c2nn(C)cc2-c2ccc(-c3ccccc3)cc2)cc1C)C(=O)O
InChIInChI=1S/C31H33N3O4/c1-5-17-31(3,30(36)37)38-27-16-11-22(18-21(27)2)19-32-29(35)28-26(20-34(4)33-28)25-14-12-24(13-15-25)23-9-7-6-8-10-23/h6-16,18,20H,5,17,19H2,1-4H3,(H,32,35)(H,36,37)
InChIKeyZHZBZXXUCNJEJX-UHFFFAOYSA-N
MW511.62 g/mol
LogP6.01
Rot. Bonds10

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

2-methyl-2-[2-methyl-4-[[[1-methyl-4-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]pentanoic acid (PubChem CID 69148963) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[[[1-methyl-4-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[[[1-methyl-4-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]pentanoic acid
PubChem CID69148963
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Name2-methyl-2-[2-methyl-4-[[[1-methyl-4-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]pentanoic acid
SMILESCCCC(C)(Oc1ccc(CNC(=O)c2nn(C)cc2-c2ccc(-c3ccccc3)cc2)cc1C)C(=O)O
InChIInChI=1S/C31H33N3O4/c1-5-17-31(3,30(36)37)38-27-16-11-22(18-21(27)2)19-32-29(35)28-26(20-34(4)33-28)25-14-12-24(13-15-25)23-9-7-6-8-10-23/h6-16,18,20H,5,17,19H2,1-4H3,(H,32,35)(H,36,37)
InChIKeyZHZBZXXUCNJEJX-UHFFFAOYSA-N
XLogP6.01
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 56.01
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-4-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]pentanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[[[1-methyl-4-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]pentanoic acid (CID 69148963) is 2-methyl-2-[2-methyl-4-[[[1-methyl-4-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[[[1-methyl-4-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]pentanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[[[1-methyl-4-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]pentanoic acid is CCCC(C)(Oc1ccc(CNC(=O)c2nn(C)cc2-c2ccc(-c3ccccc3)cc2)cc1C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[[[1-methyl-4-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]pentanoic acid?
The InChIKey is ZHZBZXXUCNJEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-5-17-31(3,30(36)37)38-27-16-11-22(18-21(27)2)19-32-29(35)28-26(20-34(4)33-28)25-14-12-24(13-15-25)23-9-7-6-8-10-23/h6-16,18,20H,5,17,19H2,1-4H3,(H,32,35)(H,36,37).
What are the key properties of 2-methyl-2-[2-methyl-4-[[[1-methyl-4-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]pentanoic acid?
2-methyl-2-[2-methyl-4-[[[1-methyl-4-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]pentanoic acid has a molecular weight of 511.62 g/mol, XLogP of 6.01, 10 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-4-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]pentanoic acid is sourced from PubChem (CID 69148963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).