4-[5-[2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazol-3-yl]aniline

C27H29N3 — CID 69048476

IUPAC4-[5-[2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazol-3-yl]aniline
SMILESCC(C)(C)c1ccc(C=CC2=NN(c3ccccc3)C(c3ccc(N)cc3)C2)cc1
InChIInChI=1S/C27H29N3/c1-27(2,3)22-14-9-20(10-15-22)11-18-24-19-26(21-12-16-23(28)17-13-21)30(29-24)25-7-5-4-6-8-25/h4-18,26H,19,28H2,1-3H3
InChIKeyBYJHGDZFDKQINI-UHFFFAOYSA-N
MW395.55 g/mol
LogP6.59
Rot. Bonds4

About 4-[5-[2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazol-3-yl]aniline

4-[5-[2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazol-3-yl]aniline (PubChem CID 69048476) has the molecular formula C27H29N3 and a molecular weight of 395.55 g/mol. Its IUPAC name is 4-[5-[2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-[2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazol-3-yl]aniline
PubChem CID69048476
Molecular FormulaC27H29N3
Molecular Weight395.55 g/mol
Exact Mass395.24
IUPAC Name4-[5-[2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazol-3-yl]aniline
SMILESCC(C)(C)c1ccc(C=CC2=NN(c3ccccc3)C(c3ccc(N)cc3)C2)cc1
InChIInChI=1S/C27H29N3/c1-27(2,3)22-14-9-20(10-15-22)11-18-24-19-26(21-12-16-23(28)17-13-21)30(29-24)25-7-5-4-6-8-25/h4-18,26H,19,28H2,1-3H3
InChIKeyBYJHGDZFDKQINI-UHFFFAOYSA-N
XLogP6.59
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazol-3-yl]aniline?
The IUPAC name of 4-[5-[2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazol-3-yl]aniline (CID 69048476) is 4-[5-[2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazol-3-yl]aniline.
What is the SMILES notation for 4-[5-[2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazol-3-yl]aniline?
The canonical SMILES for 4-[5-[2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazol-3-yl]aniline is CC(C)(C)c1ccc(C=CC2=NN(c3ccccc3)C(c3ccc(N)cc3)C2)cc1.
What is the InChIKey of 4-[5-[2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazol-3-yl]aniline?
The InChIKey is BYJHGDZFDKQINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3/c1-27(2,3)22-14-9-20(10-15-22)11-18-24-19-26(21-12-16-23(28)17-13-21)30(29-24)25-7-5-4-6-8-25/h4-18,26H,19,28H2,1-3H3.
What are the key properties of 4-[5-[2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazol-3-yl]aniline?
4-[5-[2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazol-3-yl]aniline has a molecular weight of 395.55 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazol-3-yl]aniline is sourced from PubChem (CID 69048476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).