[(E)-but-2-enyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C15H17N3O3 — CID 56807951

IUPAC[(E)-but-2-enyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESC/C=C/COC(=O)C1=NN(c2ccccc2)C(C(N)=O)C1
InChIInChI=1S/C15H17N3O3/c1-2-3-9-21-15(20)12-10-13(14(16)19)18(17-12)11-7-5-4-6-8-11/h2-8,13H,9-10H2,1H3,(H2,16,19)/b3-2+
InChIKeyPUZAPSNCQDJKJX-NSCUHMNNSA-N
MW287.32 g/mol
LogP1.23
Rot. Bonds5

About [(E)-but-2-enyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

[(E)-but-2-enyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 56807951) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is [(E)-but-2-enyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID56807951
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name[(E)-but-2-enyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESC/C=C/COC(=O)C1=NN(c2ccccc2)C(C(N)=O)C1
InChIInChI=1S/C15H17N3O3/c1-2-3-9-21-15(20)12-10-13(14(16)19)18(17-12)11-7-5-4-6-8-11/h2-8,13H,9-10H2,1H3,(H2,16,19)/b3-2+
InChIKeyPUZAPSNCQDJKJX-NSCUHMNNSA-N
XLogP1.23
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(E)-but-2-enyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of [(E)-but-2-enyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 56807951) is [(E)-but-2-enyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for [(E)-but-2-enyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for [(E)-but-2-enyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is C/C=C/COC(=O)C1=NN(c2ccccc2)C(C(N)=O)C1.
What is the InChIKey of [(E)-but-2-enyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is PUZAPSNCQDJKJX-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-2-3-9-21-15(20)12-10-13(14(16)19)18(17-12)11-7-5-4-6-8-11/h2-8,13H,9-10H2,1H3,(H2,16,19)/b3-2+.
What are the key properties of [(E)-but-2-enyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
[(E)-but-2-enyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 56807951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).