ethyl (3R)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C22H22FN5O3 — CID 52523817

IUPACethyl (3R)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)NCCNc2cccc(F)c2C#N)C1
InChIInChI=1S/C22H22FN5O3/c1-2-31-22(30)19-13-20(28(27-19)15-7-4-3-5-8-15)21(29)26-12-11-25-18-10-6-9-17(23)16(18)14-24/h3-10,20,25H,2,11-13H2,1H3,(H,26,29)/t20-/m1/s1
InChIKeyWVFBHNVANQPKEF-HXUWFJFHSA-N
MW423.45 g/mol
LogP2.42
Rot. Bonds8

About ethyl (3R)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl (3R)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 52523817) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is ethyl (3R)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID52523817
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Nameethyl (3R)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)NCCNc2cccc(F)c2C#N)C1
InChIInChI=1S/C22H22FN5O3/c1-2-31-22(30)19-13-20(28(27-19)15-7-4-3-5-8-15)21(29)26-12-11-25-18-10-6-9-17(23)16(18)14-24/h3-10,20,25H,2,11-13H2,1H3,(H,26,29)/t20-/m1/s1
InChIKeyWVFBHNVANQPKEF-HXUWFJFHSA-N
XLogP2.42
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl (3R)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 52523817) is ethyl (3R)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl (3R)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)NCCNc2cccc(F)c2C#N)C1.
What is the InChIKey of ethyl (3R)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is WVFBHNVANQPKEF-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-2-31-22(30)19-13-20(28(27-19)15-7-4-3-5-8-15)21(29)26-12-11-25-18-10-6-9-17(23)16(18)14-24/h3-10,20,25H,2,11-13H2,1H3,(H,26,29)/t20-/m1/s1.
What are the key properties of ethyl (3R)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl (3R)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 423.45 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 52523817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).