N-(1-tritylpyrazol-3-yl)but-3-enamide

C26H23N3O — CID 126655633

IUPACN-(1-tritylpyrazol-3-yl)but-3-enamide
SMILESC=CCC(=O)Nc1ccn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C26H23N3O/c1-2-12-25(30)27-24-19-20-29(28-24)26(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h2-11,13-20H,1,12H2,(H,27,28,30)
InChIKeyALTBNBKWUUBVRH-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.24
Rot. Bonds7

About N-(1-tritylpyrazol-3-yl)but-3-enamide

N-(1-tritylpyrazol-3-yl)but-3-enamide (PubChem CID 126655633) has the molecular formula C26H23N3O and a molecular weight of 393.49 g/mol. Its IUPAC name is N-(1-tritylpyrazol-3-yl)but-3-enamide.

Molecular Properties

Compound NameN-(1-tritylpyrazol-3-yl)but-3-enamide
PubChem CID126655633
Molecular FormulaC26H23N3O
Molecular Weight393.49 g/mol
Exact Mass393.18
IUPAC NameN-(1-tritylpyrazol-3-yl)but-3-enamide
SMILESC=CCC(=O)Nc1ccn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C26H23N3O/c1-2-12-25(30)27-24-19-20-29(28-24)26(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h2-11,13-20H,1,12H2,(H,27,28,30)
InChIKeyALTBNBKWUUBVRH-UHFFFAOYSA-N
XLogP5.24
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-tritylpyrazol-3-yl)but-3-enamide?
The IUPAC name of N-(1-tritylpyrazol-3-yl)but-3-enamide (CID 126655633) is N-(1-tritylpyrazol-3-yl)but-3-enamide.
What is the SMILES notation for N-(1-tritylpyrazol-3-yl)but-3-enamide?
The canonical SMILES for N-(1-tritylpyrazol-3-yl)but-3-enamide is C=CCC(=O)Nc1ccn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of N-(1-tritylpyrazol-3-yl)but-3-enamide?
The InChIKey is ALTBNBKWUUBVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O/c1-2-12-25(30)27-24-19-20-29(28-24)26(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h2-11,13-20H,1,12H2,(H,27,28,30).
What are the key properties of N-(1-tritylpyrazol-3-yl)but-3-enamide?
N-(1-tritylpyrazol-3-yl)but-3-enamide has a molecular weight of 393.49 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tritylpyrazol-3-yl)but-3-enamide is sourced from PubChem (CID 126655633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).