N-benzyl-2-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)but-3-enamide

C20H20N4O — CID 123840184

IUPACN-benzyl-2-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)but-3-enamide
SMILESC=CC(C)C(=O)N(Cc1ccccc1)c1cnn(-c2cccnc2)c1
InChIInChI=1S/C20H20N4O/c1-3-16(2)20(25)23(14-17-8-5-4-6-9-17)19-13-22-24(15-19)18-10-7-11-21-12-18/h3-13,15-16H,1,14H2,2H3
InChIKeyCOVMNGRIHHTVMI-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.62
Rot. Bonds6

About N-benzyl-2-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)but-3-enamide

N-benzyl-2-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)but-3-enamide (PubChem CID 123840184) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is N-benzyl-2-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)but-3-enamide.

Molecular Properties

Compound NameN-benzyl-2-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)but-3-enamide
PubChem CID123840184
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC NameN-benzyl-2-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)but-3-enamide
SMILESC=CC(C)C(=O)N(Cc1ccccc1)c1cnn(-c2cccnc2)c1
InChIInChI=1S/C20H20N4O/c1-3-16(2)20(25)23(14-17-8-5-4-6-9-17)19-13-22-24(15-19)18-10-7-11-21-12-18/h3-13,15-16H,1,14H2,2H3
InChIKeyCOVMNGRIHHTVMI-UHFFFAOYSA-N
XLogP3.62
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)but-3-enamide?
The IUPAC name of N-benzyl-2-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)but-3-enamide (CID 123840184) is N-benzyl-2-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)but-3-enamide.
What is the SMILES notation for N-benzyl-2-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)but-3-enamide?
The canonical SMILES for N-benzyl-2-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)but-3-enamide is C=CC(C)C(=O)N(Cc1ccccc1)c1cnn(-c2cccnc2)c1.
What is the InChIKey of N-benzyl-2-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)but-3-enamide?
The InChIKey is COVMNGRIHHTVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-3-16(2)20(25)23(14-17-8-5-4-6-9-17)19-13-22-24(15-19)18-10-7-11-21-12-18/h3-13,15-16H,1,14H2,2H3.
What are the key properties of N-benzyl-2-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)but-3-enamide?
N-benzyl-2-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)but-3-enamide has a molecular weight of 332.41 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)but-3-enamide is sourced from PubChem (CID 123840184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).