ethyl 5-amino-1-(11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-16-yl)pyrazole-4-carboxylate

C20H17N5O2S — CID 44577693

IUPACethyl 5-amino-1-(11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-16-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ncnc3sc4c(c23)-c2ccccc2CC4)c1N
InChIInChI=1S/C20H17N5O2S/c1-2-27-20(26)13-9-24-25(17(13)21)18-16-15-12-6-4-3-5-11(12)7-8-14(15)28-19(16)23-10-22-18/h3-6,9-10H,2,7-8,21H2,1H3
InChIKeyAGUYBJOLAQJCQR-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.40
Rot. Bonds3

About ethyl 5-amino-1-(11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-16-yl)pyrazole-4-carboxylate

ethyl 5-amino-1-(11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-16-yl)pyrazole-4-carboxylate (PubChem CID 44577693) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is ethyl 5-amino-1-(11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-16-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-16-yl)pyrazole-4-carboxylate
PubChem CID44577693
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Nameethyl 5-amino-1-(11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-16-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ncnc3sc4c(c23)-c2ccccc2CC4)c1N
InChIInChI=1S/C20H17N5O2S/c1-2-27-20(26)13-9-24-25(17(13)21)18-16-15-12-6-4-3-5-11(12)7-8-14(15)28-19(16)23-10-22-18/h3-6,9-10H,2,7-8,21H2,1H3
InChIKeyAGUYBJOLAQJCQR-UHFFFAOYSA-N
XLogP3.40
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-amino-1-(11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-16-yl)pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-16-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-16-yl)pyrazole-4-carboxylate (CID 44577693) is ethyl 5-amino-1-(11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-16-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-16-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-16-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ncnc3sc4c(c23)-c2ccccc2CC4)c1N.
What is the InChIKey of ethyl 5-amino-1-(11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-16-yl)pyrazole-4-carboxylate?
The InChIKey is AGUYBJOLAQJCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-2-27-20(26)13-9-24-25(17(13)21)18-16-15-12-6-4-3-5-11(12)7-8-14(15)28-19(16)23-10-22-18/h3-6,9-10H,2,7-8,21H2,1H3.
What are the key properties of ethyl 5-amino-1-(11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-16-yl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-16-yl)pyrazole-4-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 3.40, 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-(11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-16-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 44577693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).