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

C22H22FN5O3 — CID 52523816

IUPACethyl (3S)-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-/m0/s1
InChIKeyWVFBHNVANQPKEF-FQEVSTJZSA-N
MW423.45 g/mol
LogP2.42
Rot. Bonds8

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

ethyl (3S)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 52523816) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is ethyl (3S)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID52523816
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Nameethyl (3S)-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-/m0/s1
InChIKeyWVFBHNVANQPKEF-FQEVSTJZSA-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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Related Compounds

ethyl (3R)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 52523817
ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56586356
ethyl (3R)-3-[(1-cyanocyclobutyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 95151583
ethyl (3R)-3-[3-(2-hydroxyethoxy)propylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 97347195
ethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56522520
ethyl 3-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56522027
ethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56506985
ethyl 2-phenyl-3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]-3,4-dihydropyrazole-5-carboxylate
CID 56507617
ethyl 3-[[3-methyl-2-(methylcarbamoyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508186
ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508018
ethyl 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 71879421
ethyl (3R)-2-phenyl-3-[[(2S)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate
CID 95782447

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl (3S)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 52523816) is ethyl (3S)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl (3S)-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 (3S)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is WVFBHNVANQPKEF-FQEVSTJZSA-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-/m0/s1.
What are the key properties of ethyl (3S)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl (3S)-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 (3S)-3-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 52523816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).