3-acetyl-N-[(E)-pent-3-enyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide

C17H21N3O2 — CID 86952811

IUPAC3-acetyl-N-[(E)-pent-3-enyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
SMILESC/C=C/CCNC(=O)C1=NN(c2ccccc2)C(C(C)=O)C1
InChIInChI=1S/C17H21N3O2/c1-3-4-8-11-18-17(22)15-12-16(13(2)21)20(19-15)14-9-6-5-7-10-14/h3-7,9-10,16H,8,11-12H2,1-2H3,(H,18,22)/b4-3+
InChIKeyDXMNMCXVLYQOOJ-ONEGZZNKSA-N
MW299.37 g/mol
LogP2.29
Rot. Bonds6

About 3-acetyl-N-[(E)-pent-3-enyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide

3-acetyl-N-[(E)-pent-3-enyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 86952811) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-acetyl-N-[(E)-pent-3-enyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-acetyl-N-[(E)-pent-3-enyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID86952811
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name3-acetyl-N-[(E)-pent-3-enyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
SMILESC/C=C/CCNC(=O)C1=NN(c2ccccc2)C(C(C)=O)C1
InChIInChI=1S/C17H21N3O2/c1-3-4-8-11-18-17(22)15-12-16(13(2)21)20(19-15)14-9-6-5-7-10-14/h3-7,9-10,16H,8,11-12H2,1-2H3,(H,18,22)/b4-3+
InChIKeyDXMNMCXVLYQOOJ-ONEGZZNKSA-N
XLogP2.29
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[(E)-pent-3-enyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of 3-acetyl-N-[(E)-pent-3-enyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide (CID 86952811) is 3-acetyl-N-[(E)-pent-3-enyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for 3-acetyl-N-[(E)-pent-3-enyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for 3-acetyl-N-[(E)-pent-3-enyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide is C/C=C/CCNC(=O)C1=NN(c2ccccc2)C(C(C)=O)C1.
What is the InChIKey of 3-acetyl-N-[(E)-pent-3-enyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is DXMNMCXVLYQOOJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-3-4-8-11-18-17(22)15-12-16(13(2)21)20(19-15)14-9-6-5-7-10-14/h3-7,9-10,16H,8,11-12H2,1-2H3,(H,18,22)/b4-3+.
What are the key properties of 3-acetyl-N-[(E)-pent-3-enyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
3-acetyl-N-[(E)-pent-3-enyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 299.37 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[(E)-pent-3-enyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 86952811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).