ethyl 5-amino-1-(10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate

C17H19N5O2S — CID 982887

IUPACethyl 5-amino-1-(10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(CC)nc3sc4c(c23)CCC4)c1N
InChIInChI=1S/C17H19N5O2S/c1-3-12-20-15(13-9-6-5-7-11(9)25-16(13)21-12)22-14(18)10(8-19-22)17(23)24-4-2/h8H,3-7,18H2,1-2H3
InChIKeySHXVQARHNNROBZ-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.69
Rot. Bonds4

About ethyl 5-amino-1-(10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate

ethyl 5-amino-1-(10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate (PubChem CID 982887) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is ethyl 5-amino-1-(10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate
PubChem CID982887
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Nameethyl 5-amino-1-(10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(CC)nc3sc4c(c23)CCC4)c1N
InChIInChI=1S/C17H19N5O2S/c1-3-12-20-15(13-9-6-5-7-11(9)25-16(13)21-12)22-14(18)10(8-19-22)17(23)24-4-2/h8H,3-7,18H2,1-2H3
InChIKeySHXVQARHNNROBZ-UHFFFAOYSA-N
XLogP2.69
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-amino-1-(10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate (CID 982887) is ethyl 5-amino-1-(10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(CC)nc3sc4c(c23)CCC4)c1N.
What is the InChIKey of ethyl 5-amino-1-(10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate?
The InChIKey is SHXVQARHNNROBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-3-12-20-15(13-9-6-5-7-11(9)25-16(13)21-12)22-14(18)10(8-19-22)17(23)24-4-2/h8H,3-7,18H2,1-2H3.
What are the key properties of ethyl 5-amino-1-(10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate has a molecular weight of 357.44 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 982887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).