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

C16H17N5O2S — CID 853239

IUPACethyl 5-amino-1-(10-methyl-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(C)nc3sc4c(c23)CCC4)c1N
InChIInChI=1S/C16H17N5O2S/c1-3-23-16(22)10-7-18-21(13(10)17)14-12-9-5-4-6-11(9)24-15(12)20-8(2)19-14/h7H,3-6,17H2,1-2H3
InChIKeyNWQQAOLIWSPSOS-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.43
Rot. Bonds3

About ethyl 5-amino-1-(10-methyl-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-methyl-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 853239) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is ethyl 5-amino-1-(10-methyl-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-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate
PubChem CID853239
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Nameethyl 5-amino-1-(10-methyl-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(C)nc3sc4c(c23)CCC4)c1N
InChIInChI=1S/C16H17N5O2S/c1-3-23-16(22)10-7-18-21(13(10)17)14-12-9-5-4-6-11(9)24-15(12)20-8(2)19-14/h7H,3-6,17H2,1-2H3
InChIKeyNWQQAOLIWSPSOS-UHFFFAOYSA-N
XLogP2.43
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-amino-1-(10-methyl-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-methyl-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-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate (CID 853239) is ethyl 5-amino-1-(10-methyl-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-methyl-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-methyl-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(C)nc3sc4c(c23)CCC4)c1N.
What is the InChIKey of ethyl 5-amino-1-(10-methyl-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 NWQQAOLIWSPSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-3-23-16(22)10-7-18-21(13(10)17)14-12-9-5-4-6-11(9)24-15(12)20-8(2)19-14/h7H,3-6,17H2,1-2H3.
What are the key properties of ethyl 5-amino-1-(10-methyl-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-methyl-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 343.41 g/mol, XLogP of 2.43, 3 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-methyl-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 853239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).