3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-1,5-diphenylpyrazole-4-carbonitrile

C28H19N5O2 — CID 50908384

IUPAC3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-1,5-diphenylpyrazole-4-carbonitrile
SMILESCC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C28H19N5O2/c1-19(34)25-24(18-32(30-25)21-13-7-3-8-14-21)28(35)26-23(17-29)27(20-11-5-2-6-12-20)33(31-26)22-15-9-4-10-16-22/h2-16,18H,1H3
InChIKeyAJBBYGHIJIWFJM-UHFFFAOYSA-N
MW457.49 g/mol
LogP5.03
Rot. Bonds6

About 3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-1,5-diphenylpyrazole-4-carbonitrile

3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-1,5-diphenylpyrazole-4-carbonitrile (PubChem CID 50908384) has the molecular formula C28H19N5O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-1,5-diphenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-1,5-diphenylpyrazole-4-carbonitrile
PubChem CID50908384
Molecular FormulaC28H19N5O2
Molecular Weight457.49 g/mol
Exact Mass457.15
IUPAC Name3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-1,5-diphenylpyrazole-4-carbonitrile
SMILESCC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C28H19N5O2/c1-19(34)25-24(18-32(30-25)21-13-7-3-8-14-21)28(35)26-23(17-29)27(20-11-5-2-6-12-20)33(31-26)22-15-9-4-10-16-22/h2-16,18H,1H3
InChIKeyAJBBYGHIJIWFJM-UHFFFAOYSA-N
XLogP5.03
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-1,5-diphenylpyrazole-4-carbonitrile?
The IUPAC name of 3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-1,5-diphenylpyrazole-4-carbonitrile (CID 50908384) is 3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-1,5-diphenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-1,5-diphenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-1,5-diphenylpyrazole-4-carbonitrile is CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C#N.
What is the InChIKey of 3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-1,5-diphenylpyrazole-4-carbonitrile?
The InChIKey is AJBBYGHIJIWFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N5O2/c1-19(34)25-24(18-32(30-25)21-13-7-3-8-14-21)28(35)26-23(17-29)27(20-11-5-2-6-12-20)33(31-26)22-15-9-4-10-16-22/h2-16,18H,1H3.
What are the key properties of 3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-1,5-diphenylpyrazole-4-carbonitrile?
3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-1,5-diphenylpyrazole-4-carbonitrile has a molecular weight of 457.49 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-1,5-diphenylpyrazole-4-carbonitrile is sourced from PubChem (CID 50908384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).