ethyl (3R)-3-cyano-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C13H13N3O2 — CID 28819003

IUPACethyl (3R)-3-cyano-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)[C@@H](C#N)C1
InChIInChI=1S/C13H13N3O2/c1-2-18-13(17)12-8-11(9-14)16(15-12)10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3/t11-/m1/s1
InChIKeyZZICNVQVMFXDEA-LLVKDONJSA-N
MW243.27 g/mol
LogP1.71
Rot. Bonds3

About ethyl (3R)-3-cyano-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl (3R)-3-cyano-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 28819003) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is ethyl (3R)-3-cyano-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-cyano-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID28819003
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Nameethyl (3R)-3-cyano-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)[C@@H](C#N)C1
InChIInChI=1S/C13H13N3O2/c1-2-18-13(17)12-8-11(9-14)16(15-12)10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3/t11-/m1/s1
InChIKeyZZICNVQVMFXDEA-LLVKDONJSA-N
XLogP1.71
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-cyano-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl (3R)-3-cyano-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 28819003) is ethyl (3R)-3-cyano-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl (3R)-3-cyano-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl (3R)-3-cyano-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)[C@@H](C#N)C1.
What is the InChIKey of ethyl (3R)-3-cyano-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is ZZICNVQVMFXDEA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-2-18-13(17)12-8-11(9-14)16(15-12)10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3/t11-/m1/s1.
What are the key properties of ethyl (3R)-3-cyano-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl (3R)-3-cyano-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 243.27 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-cyano-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 28819003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).