[[[3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate

C28H29N3O2 — CID 90924127

IUPAC[[[3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)ONC(c1cn[nH]c1)c1cccc(-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C28H29N3O2/c1-28(2,3)17-26(32)33-31-27(25-18-29-30-19-25)24-11-7-10-23(16-24)22-14-12-21(13-15-22)20-8-5-4-6-9-20/h4-16,18-19,27,31H,17H2,1-3H3,(H,29,30)
InChIKeyCVIUBOIBRNRTKL-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.32
Rot. Bonds7

About [[[3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate

[[[3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate (PubChem CID 90924127) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is [[[3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[[[3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate
PubChem CID90924127
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name[[[3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)ONC(c1cn[nH]c1)c1cccc(-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C28H29N3O2/c1-28(2,3)17-26(32)33-31-27(25-18-29-30-19-25)24-11-7-10-23(16-24)22-14-12-21(13-15-22)20-8-5-4-6-9-20/h4-16,18-19,27,31H,17H2,1-3H3,(H,29,30)
InChIKeyCVIUBOIBRNRTKL-UHFFFAOYSA-N
XLogP6.32
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[[3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate?
The IUPAC name of [[[3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate (CID 90924127) is [[[3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate.
What is the SMILES notation for [[[3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate?
The canonical SMILES for [[[3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)ONC(c1cn[nH]c1)c1cccc(-c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of [[[3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate?
The InChIKey is CVIUBOIBRNRTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-28(2,3)17-26(32)33-31-27(25-18-29-30-19-25)24-11-7-10-23(16-24)22-14-12-21(13-15-22)20-8-5-4-6-9-20/h4-16,18-19,27,31H,17H2,1-3H3,(H,29,30).
What are the key properties of [[[3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate?
[[[3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate has a molecular weight of 439.56 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[[3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate is sourced from PubChem (CID 90924127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).