3-(1-benzylpyrazol-4-yl)-2-cyano-N-naphthalen-1-yl-3-oxopropanamide

C24H18N4O2 — CID 87012012

IUPAC3-(1-benzylpyrazol-4-yl)-2-cyano-N-naphthalen-1-yl-3-oxopropanamide
SMILESN#CC(C(=O)Nc1cccc2ccccc12)C(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C24H18N4O2/c25-13-21(24(30)27-22-12-6-10-18-9-4-5-11-20(18)22)23(29)19-14-26-28(16-19)15-17-7-2-1-3-8-17/h1-12,14,16,21H,15H2,(H,27,30)
InChIKeyGPCZFEGNEVZOOI-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.05
Rot. Bonds6

About 3-(1-benzylpyrazol-4-yl)-2-cyano-N-naphthalen-1-yl-3-oxopropanamide

3-(1-benzylpyrazol-4-yl)-2-cyano-N-naphthalen-1-yl-3-oxopropanamide (PubChem CID 87012012) has the molecular formula C24H18N4O2 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-(1-benzylpyrazol-4-yl)-2-cyano-N-naphthalen-1-yl-3-oxopropanamide.

Molecular Properties

Compound Name3-(1-benzylpyrazol-4-yl)-2-cyano-N-naphthalen-1-yl-3-oxopropanamide
PubChem CID87012012
Molecular FormulaC24H18N4O2
Molecular Weight394.43 g/mol
Exact Mass394.14
IUPAC Name3-(1-benzylpyrazol-4-yl)-2-cyano-N-naphthalen-1-yl-3-oxopropanamide
SMILESN#CC(C(=O)Nc1cccc2ccccc12)C(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C24H18N4O2/c25-13-21(24(30)27-22-12-6-10-18-9-4-5-11-20(18)22)23(29)19-14-26-28(16-19)15-17-7-2-1-3-8-17/h1-12,14,16,21H,15H2,(H,27,30)
InChIKeyGPCZFEGNEVZOOI-UHFFFAOYSA-N
XLogP4.05
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
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 3-(1-benzylpyrazol-4-yl)-2-cyano-N-naphthalen-1-yl-3-oxopropanamide?
The IUPAC name of 3-(1-benzylpyrazol-4-yl)-2-cyano-N-naphthalen-1-yl-3-oxopropanamide (CID 87012012) is 3-(1-benzylpyrazol-4-yl)-2-cyano-N-naphthalen-1-yl-3-oxopropanamide.
What is the SMILES notation for 3-(1-benzylpyrazol-4-yl)-2-cyano-N-naphthalen-1-yl-3-oxopropanamide?
The canonical SMILES for 3-(1-benzylpyrazol-4-yl)-2-cyano-N-naphthalen-1-yl-3-oxopropanamide is N#CC(C(=O)Nc1cccc2ccccc12)C(=O)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 3-(1-benzylpyrazol-4-yl)-2-cyano-N-naphthalen-1-yl-3-oxopropanamide?
The InChIKey is GPCZFEGNEVZOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2/c25-13-21(24(30)27-22-12-6-10-18-9-4-5-11-20(18)22)23(29)19-14-26-28(16-19)15-17-7-2-1-3-8-17/h1-12,14,16,21H,15H2,(H,27,30).
What are the key properties of 3-(1-benzylpyrazol-4-yl)-2-cyano-N-naphthalen-1-yl-3-oxopropanamide?
3-(1-benzylpyrazol-4-yl)-2-cyano-N-naphthalen-1-yl-3-oxopropanamide has a molecular weight of 394.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpyrazol-4-yl)-2-cyano-N-naphthalen-1-yl-3-oxopropanamide is sourced from PubChem (CID 87012012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).