(4-phenylphenyl) 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate

C23H17N3O2S — CID 2529492

IUPAC(4-phenylphenyl) 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESN#CCCn1cc(C(=O)Oc2ccc(-c3ccccc3)cc2)c(-c2cccs2)n1
InChIInChI=1S/C23H17N3O2S/c24-13-5-14-26-16-20(22(25-26)21-8-4-15-29-21)23(27)28-19-11-9-18(10-12-19)17-6-2-1-3-7-17/h1-4,6-12,15-16H,5,14H2
InChIKeyNXHYFEHWLSSNNI-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.41
Rot. Bonds6

About (4-phenylphenyl) 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate

(4-phenylphenyl) 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate (PubChem CID 2529492) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is (4-phenylphenyl) 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-phenylphenyl) 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate
PubChem CID2529492
Molecular FormulaC23H17N3O2S
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC Name(4-phenylphenyl) 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESN#CCCn1cc(C(=O)Oc2ccc(-c3ccccc3)cc2)c(-c2cccs2)n1
InChIInChI=1S/C23H17N3O2S/c24-13-5-14-26-16-20(22(25-26)21-8-4-15-29-21)23(27)28-19-11-9-18(10-12-19)17-6-2-1-3-7-17/h1-4,6-12,15-16H,5,14H2
InChIKeyNXHYFEHWLSSNNI-UHFFFAOYSA-N
XLogP5.41
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate?
The IUPAC name of (4-phenylphenyl) 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate (CID 2529492) is (4-phenylphenyl) 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for (4-phenylphenyl) 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate?
The canonical SMILES for (4-phenylphenyl) 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate is N#CCCn1cc(C(=O)Oc2ccc(-c3ccccc3)cc2)c(-c2cccs2)n1.
What is the InChIKey of (4-phenylphenyl) 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate?
The InChIKey is NXHYFEHWLSSNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S/c24-13-5-14-26-16-20(22(25-26)21-8-4-15-29-21)23(27)28-19-11-9-18(10-12-19)17-6-2-1-3-7-17/h1-4,6-12,15-16H,5,14H2.
What are the key properties of (4-phenylphenyl) 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate?
(4-phenylphenyl) 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate has a molecular weight of 399.48 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 2529492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).