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

C15H15N5O2S — CID 793594

IUPACethyl 5-amino-1-(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(-c2ncnc3sc4c(c23)CCC4)c1N
InChIInChI=1S/C15H15N5O2S/c1-2-22-15(21)9-6-19-20(12(9)16)13-11-8-4-3-5-10(8)23-14(11)18-7-17-13/h6-7H,2-5,16H2,1H3
InChIKeyYIQALKFLIBWQFK-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.12
Rot. Bonds3

About ethyl 5-amino-1-(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-(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 793594) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is ethyl 5-amino-1-(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-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate
PubChem CID793594
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Nameethyl 5-amino-1-(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(-c2ncnc3sc4c(c23)CCC4)c1N
InChIInChI=1S/C15H15N5O2S/c1-2-22-15(21)9-6-19-20(12(9)16)13-11-8-4-3-5-10(8)23-14(11)18-7-17-13/h6-7H,2-5,16H2,1H3
InChIKeyYIQALKFLIBWQFK-UHFFFAOYSA-N
XLogP2.12
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-amino-1-(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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Related Compounds

methyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate
CID 78987214
ethyl 5-amino-1-(5,6-dimethylpyrazin-2-yl)pyrazole-4-carboxylate
CID 82192656
[(1R,2R)-2-methylcyclopropyl]-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone
CID 97218103
ethyl 5-amino-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate
CID 14051868
ethyl 4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate
CID 133407095
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 86806063
ethyl 5-amino-1-(6-methoxy-3-pyridinyl)pyrazole-4-carboxylate
CID 67053258
3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one
CID 30826197
ethyl 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 8891569
ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate
CID 692270
ethyl 5-methyl-4-oxo-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 41235192

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(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-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate (CID 793594) is ethyl 5-amino-1-(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-(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-(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(-c2ncnc3sc4c(c23)CCC4)c1N.
What is the InChIKey of ethyl 5-amino-1-(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 YIQALKFLIBWQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-2-22-15(21)9-6-19-20(12(9)16)13-11-8-4-3-5-10(8)23-14(11)18-7-17-13/h6-7H,2-5,16H2,1H3.
What are the key properties of ethyl 5-amino-1-(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-(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 329.39 g/mol, XLogP of 2.12, 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-(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 793594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).