prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C14H15N3O3 — CID 94026024

IUPACprop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESC=CCOC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1
InChIInChI=1S/C14H15N3O3/c1-2-8-20-14(19)11-9-12(13(15)18)17(16-11)10-6-4-3-5-7-10/h2-7,12H,1,8-9H2,(H2,15,18)/t12-/m0/s1
InChIKeyVXJSNBQVMFUAGK-LBPRGKRZSA-N
MW273.29 g/mol
LogP0.84
Rot. Bonds5

About prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 94026024) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID94026024
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Nameprop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESC=CCOC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1
InChIInChI=1S/C14H15N3O3/c1-2-8-20-14(19)11-9-12(13(15)18)17(16-11)10-6-4-3-5-7-10/h2-7,12H,1,8-9H2,(H2,15,18)/t12-/m0/s1
InChIKeyVXJSNBQVMFUAGK-LBPRGKRZSA-N
XLogP0.84
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.84
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 prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 94026024) is prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is C=CCOC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1.
What is the InChIKey of prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is VXJSNBQVMFUAGK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-2-8-20-14(19)11-9-12(13(15)18)17(16-11)10-6-4-3-5-7-10/h2-7,12H,1,8-9H2,(H2,15,18)/t12-/m0/s1.
What are the key properties of prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 94026024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).