ethyl 5-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]butanoylamino]-1-phenylpyrazole-4-carboxylate

C22H27N7O5S — CID 46306554

IUPACethyl 5-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]butanoylamino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)CSc1nnc(N)n1C(CC)C(=O)Nc1c(C(=O)OCC)cnn1-c1ccccc1
InChIInChI=1S/C22H27N7O5S/c1-4-16(28-21(23)26-27-22(28)35-13-17(30)33-5-2)19(31)25-18-15(20(32)34-6-3)12-24-29(18)14-10-8-7-9-11-14/h7-12,16H,4-6,13H2,1-3H3,(H2,23,26)(H,25,31)
InChIKeyDZQPDSPOKZUUKO-UHFFFAOYSA-N
MW501.57 g/mol
LogP2.47
Rot. Bonds11

About ethyl 5-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]butanoylamino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]butanoylamino]-1-phenylpyrazole-4-carboxylate (PubChem CID 46306554) has the molecular formula C22H27N7O5S and a molecular weight of 501.57 g/mol. Its IUPAC name is ethyl 5-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]butanoylamino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]butanoylamino]-1-phenylpyrazole-4-carboxylate
PubChem CID46306554
Molecular FormulaC22H27N7O5S
Molecular Weight501.57 g/mol
Exact Mass501.18
IUPAC Nameethyl 5-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]butanoylamino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)CSc1nnc(N)n1C(CC)C(=O)Nc1c(C(=O)OCC)cnn1-c1ccccc1
InChIInChI=1S/C22H27N7O5S/c1-4-16(28-21(23)26-27-22(28)35-13-17(30)33-5-2)19(31)25-18-15(20(32)34-6-3)12-24-29(18)14-10-8-7-9-11-14/h7-12,16H,4-6,13H2,1-3H3,(H2,23,26)(H,25,31)
InChIKeyDZQPDSPOKZUUKO-UHFFFAOYSA-N
XLogP2.47
TPSA156.25 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethyl 5-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]butanoylamino]-1-phenylpyrazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306537
ethyl 2-[[5-amino-4-[1-(4-ethylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306504
ethyl 2-[[5-amino-4-[1-(4-bromoanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306525
ethyl 2-[[5-amino-4-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306512
ethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306529
ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate
CID 4622223
ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
ethyl 1-phenyl-5-[2-(4-propan-2-ylphenoxy)propanoylamino]pyrazole-4-carboxylate
CID 108761447
ethyl 5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1-phenylpyrazole-4-carboxylate
CID 46303890
ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 108761383
ethyl 4-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate
CID 46306494

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]butanoylamino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]butanoylamino]-1-phenylpyrazole-4-carboxylate (CID 46306554) is ethyl 5-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]butanoylamino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]butanoylamino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]butanoylamino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)CSc1nnc(N)n1C(CC)C(=O)Nc1c(C(=O)OCC)cnn1-c1ccccc1.
What is the InChIKey of ethyl 5-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]butanoylamino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is DZQPDSPOKZUUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O5S/c1-4-16(28-21(23)26-27-22(28)35-13-17(30)33-5-2)19(31)25-18-15(20(32)34-6-3)12-24-29(18)14-10-8-7-9-11-14/h7-12,16H,4-6,13H2,1-3H3,(H2,23,26)(H,25,31).
What are the key properties of ethyl 5-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]butanoylamino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]butanoylamino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 501.57 g/mol, XLogP of 2.47, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]butanoylamino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 46306554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).