methyl 4-[[7-cyano-2-(4-methylsulfanylphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoate

C21H17N5O2S — CID 67284900

IUPACmethyl 4-[[7-cyano-2-(4-methylsulfanylphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2c(-c3ccc(SC)cc3)nc3c(C#N)c[nH]n23)cc1
InChIInChI=1S/C21H17N5O2S/c1-28-21(27)14-3-7-16(8-4-14)24-20-18(13-5-9-17(29-2)10-6-13)25-19-15(11-22)12-23-26(19)20/h3-10,12,23-24H,1-2H3
InChIKeyOQYQNXUFAGATGP-UHFFFAOYSA-N
MW403.47 g/mol
LogP4.45
Rot. Bonds5

About methyl 4-[[7-cyano-2-(4-methylsulfanylphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoate

methyl 4-[[7-cyano-2-(4-methylsulfanylphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoate (PubChem CID 67284900) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is methyl 4-[[7-cyano-2-(4-methylsulfanylphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[7-cyano-2-(4-methylsulfanylphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoate
PubChem CID67284900
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Namemethyl 4-[[7-cyano-2-(4-methylsulfanylphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2c(-c3ccc(SC)cc3)nc3c(C#N)c[nH]n23)cc1
InChIInChI=1S/C21H17N5O2S/c1-28-21(27)14-3-7-16(8-4-14)24-20-18(13-5-9-17(29-2)10-6-13)25-19-15(11-22)12-23-26(19)20/h3-10,12,23-24H,1-2H3
InChIKeyOQYQNXUFAGATGP-UHFFFAOYSA-N
XLogP4.45
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-cyano-2-(4-methylsulfanylphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoate?
The IUPAC name of methyl 4-[[7-cyano-2-(4-methylsulfanylphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoate (CID 67284900) is methyl 4-[[7-cyano-2-(4-methylsulfanylphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[7-cyano-2-(4-methylsulfanylphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[7-cyano-2-(4-methylsulfanylphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoate is COC(=O)c1ccc(Nc2c(-c3ccc(SC)cc3)nc3c(C#N)c[nH]n23)cc1.
What is the InChIKey of methyl 4-[[7-cyano-2-(4-methylsulfanylphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoate?
The InChIKey is OQYQNXUFAGATGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-28-21(27)14-3-7-16(8-4-14)24-20-18(13-5-9-17(29-2)10-6-13)25-19-15(11-22)12-23-26(19)20/h3-10,12,23-24H,1-2H3.
What are the key properties of methyl 4-[[7-cyano-2-(4-methylsulfanylphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoate?
methyl 4-[[7-cyano-2-(4-methylsulfanylphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoate has a molecular weight of 403.47 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-cyano-2-(4-methylsulfanylphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoate is sourced from PubChem (CID 67284900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).