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

C15H17N3O3 — CID 96538553

IUPAC[(Z)-but-2-enyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESC/C=C\COC(=O)C1=NN(c2ccccc2)[C@H](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-/t13-/m0/s1
InChIKeyPUZAPSNCQDJKJX-ZRMMWKCHSA-N
MW287.32 g/mol
LogP1.23
Rot. Bonds5

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

[(Z)-but-2-enyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 96538553) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is [(Z)-but-2-enyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Name[(Z)-but-2-enyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID96538553
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name[(Z)-but-2-enyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESC/C=C\COC(=O)C1=NN(c2ccccc2)[C@H](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-/t13-/m0/s1
InChIKeyPUZAPSNCQDJKJX-ZRMMWKCHSA-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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Related Compounds

[(E)-but-2-enyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56807951
prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 94026024
methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 95597362
cycloheptyl 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 91641460
cyclohexyl 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 55561698
[2-(dimethylamino)-2-oxo-1-phenylethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 55560726
(4-acetamidophenyl) (3R)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 51934163
(3S)-5-N-(2-phenoxyethyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 32935230
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 55568177
ethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 14085378
(3S)-5-(morpholine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 36619986
5-N-benzhydryl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46577919

Frequently Asked Questions

What is the IUPAC name of [(Z)-but-2-enyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of [(Z)-but-2-enyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 96538553) is [(Z)-but-2-enyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for [(Z)-but-2-enyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for [(Z)-but-2-enyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is C/C=C\COC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1.
What is the InChIKey of [(Z)-but-2-enyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is PUZAPSNCQDJKJX-ZRMMWKCHSA-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-/t13-/m0/s1.
What are the key properties of [(Z)-but-2-enyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
[(Z)-but-2-enyl] (3S)-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 [(Z)-but-2-enyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 96538553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).