2-benzoyl-3-(7-methylacenaphthyleno[1,2-d]pyrazol-9-yl)-3-oxopropanenitrile

C24H15N3O2 — CID 54352267

IUPAC2-benzoyl-3-(7-methylacenaphthyleno[1,2-d]pyrazol-9-yl)-3-oxopropanenitrile
SMILESCn1nc(C(=O)C(C#N)C(=O)c2ccccc2)c2c1-c1cccc3cccc-2c13
InChIInChI=1S/C24H15N3O2/c1-27-22-17-12-6-10-14-9-5-11-16(19(14)17)20(22)21(26-27)24(29)18(13-25)23(28)15-7-3-2-4-8-15/h2-12,18H,1H3
InChIKeyUGPGUNCMQKTISG-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.43
Rot. Bonds4

About 2-benzoyl-3-(7-methylacenaphthyleno[1,2-d]pyrazol-9-yl)-3-oxopropanenitrile

2-benzoyl-3-(7-methylacenaphthyleno[1,2-d]pyrazol-9-yl)-3-oxopropanenitrile (PubChem CID 54352267) has the molecular formula C24H15N3O2 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-benzoyl-3-(7-methylacenaphthyleno[1,2-d]pyrazol-9-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-benzoyl-3-(7-methylacenaphthyleno[1,2-d]pyrazol-9-yl)-3-oxopropanenitrile
PubChem CID54352267
Molecular FormulaC24H15N3O2
Molecular Weight377.40 g/mol
Exact Mass377.12
IUPAC Name2-benzoyl-3-(7-methylacenaphthyleno[1,2-d]pyrazol-9-yl)-3-oxopropanenitrile
SMILESCn1nc(C(=O)C(C#N)C(=O)c2ccccc2)c2c1-c1cccc3cccc-2c13
InChIInChI=1S/C24H15N3O2/c1-27-22-17-12-6-10-14-9-5-11-16(19(14)17)20(22)21(26-27)24(29)18(13-25)23(28)15-7-3-2-4-8-15/h2-12,18H,1H3
InChIKeyUGPGUNCMQKTISG-UHFFFAOYSA-N
XLogP4.43
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-(7-methylacenaphthyleno[1,2-d]pyrazol-9-yl)-3-oxopropanenitrile?
The IUPAC name of 2-benzoyl-3-(7-methylacenaphthyleno[1,2-d]pyrazol-9-yl)-3-oxopropanenitrile (CID 54352267) is 2-benzoyl-3-(7-methylacenaphthyleno[1,2-d]pyrazol-9-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-benzoyl-3-(7-methylacenaphthyleno[1,2-d]pyrazol-9-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-benzoyl-3-(7-methylacenaphthyleno[1,2-d]pyrazol-9-yl)-3-oxopropanenitrile is Cn1nc(C(=O)C(C#N)C(=O)c2ccccc2)c2c1-c1cccc3cccc-2c13.
What is the InChIKey of 2-benzoyl-3-(7-methylacenaphthyleno[1,2-d]pyrazol-9-yl)-3-oxopropanenitrile?
The InChIKey is UGPGUNCMQKTISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O2/c1-27-22-17-12-6-10-14-9-5-11-16(19(14)17)20(22)21(26-27)24(29)18(13-25)23(28)15-7-3-2-4-8-15/h2-12,18H,1H3.
What are the key properties of 2-benzoyl-3-(7-methylacenaphthyleno[1,2-d]pyrazol-9-yl)-3-oxopropanenitrile?
2-benzoyl-3-(7-methylacenaphthyleno[1,2-d]pyrazol-9-yl)-3-oxopropanenitrile has a molecular weight of 377.40 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-(7-methylacenaphthyleno[1,2-d]pyrazol-9-yl)-3-oxopropanenitrile is sourced from PubChem (CID 54352267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).