ethyl 2-[[5-amino-4-[1-[(4-cyano-1-phenylpyrazol-5-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C19H20N8O3S — CID 46306458

IUPACethyl 2-[[5-amino-4-[1-[(4-cyano-1-phenylpyrazol-5-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1C(C)C(=O)Nc1c(C#N)cnn1-c1ccccc1
InChIInChI=1S/C19H20N8O3S/c1-3-30-15(28)11-31-19-25-24-18(21)26(19)12(2)17(29)23-16-13(9-20)10-22-27(16)14-7-5-4-6-8-14/h4-8,10,12H,3,11H2,1-2H3,(H2,21,24)(H,23,29)
InChIKeyDDKDPBLSCSFGQR-UHFFFAOYSA-N
MW440.49 g/mol
LogP1.77
Rot. Bonds8

About ethyl 2-[[5-amino-4-[1-[(4-cyano-1-phenylpyrazol-5-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-amino-4-[1-[(4-cyano-1-phenylpyrazol-5-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 46306458) has the molecular formula C19H20N8O3S and a molecular weight of 440.49 g/mol. Its IUPAC name is ethyl 2-[[5-amino-4-[1-[(4-cyano-1-phenylpyrazol-5-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-amino-4-[1-[(4-cyano-1-phenylpyrazol-5-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID46306458
Molecular FormulaC19H20N8O3S
Molecular Weight440.49 g/mol
Exact Mass440.14
IUPAC Nameethyl 2-[[5-amino-4-[1-[(4-cyano-1-phenylpyrazol-5-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1C(C)C(=O)Nc1c(C#N)cnn1-c1ccccc1
InChIInChI=1S/C19H20N8O3S/c1-3-30-15(28)11-31-19-25-24-18(21)26(19)12(2)17(29)23-16-13(9-20)10-22-27(16)14-7-5-4-6-8-14/h4-8,10,12H,3,11H2,1-2H3,(H2,21,24)(H,23,29)
InChIKeyDDKDPBLSCSFGQR-UHFFFAOYSA-N
XLogP1.77
TPSA153.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[[5-amino-4-[1-[(4-cyano-1-phenylpyrazol-5-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]butanoylamino]-1-phenylpyrazole-4-carboxylate
CID 46306554
2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide
CID 46305642
ethyl 4-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate
CID 46306494
2-(4-bromo-5-methylpyrazol-1-yl)-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide
CID 19535569
2-(4-bromo-3-methylpyrazol-1-yl)-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide
CID 19533516
N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2816572
2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide
CID 46305767
N-(4-cyano-1-phenylpyrazol-5-yl)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
CID 19539533
ethyl 2-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 46306476
ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306537
N-(4-cyano-1-phenylpyrazol-5-yl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 47773497
N-(4-cyano-1-phenylpyrazol-5-yl)-1-ethylpyrazole-4-carboxamide
CID 19281155

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-amino-4-[1-[(4-cyano-1-phenylpyrazol-5-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-amino-4-[1-[(4-cyano-1-phenylpyrazol-5-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 46306458) is ethyl 2-[[5-amino-4-[1-[(4-cyano-1-phenylpyrazol-5-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-amino-4-[1-[(4-cyano-1-phenylpyrazol-5-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-amino-4-[1-[(4-cyano-1-phenylpyrazol-5-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(N)n1C(C)C(=O)Nc1c(C#N)cnn1-c1ccccc1.
What is the InChIKey of ethyl 2-[[5-amino-4-[1-[(4-cyano-1-phenylpyrazol-5-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is DDKDPBLSCSFGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O3S/c1-3-30-15(28)11-31-19-25-24-18(21)26(19)12(2)17(29)23-16-13(9-20)10-22-27(16)14-7-5-4-6-8-14/h4-8,10,12H,3,11H2,1-2H3,(H2,21,24)(H,23,29).
What are the key properties of ethyl 2-[[5-amino-4-[1-[(4-cyano-1-phenylpyrazol-5-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-amino-4-[1-[(4-cyano-1-phenylpyrazol-5-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 440.49 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-amino-4-[1-[(4-cyano-1-phenylpyrazol-5-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 46306458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).