10-(1-ethylpyrazol-4-yl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene

C13H14N4S — CID 83086835

IUPAC10-(1-ethylpyrazol-4-yl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene
SMILESCCn1cc(-c2cn3c4c(sc3n2)CCC4)cn1
InChIInChI=1S/C13H14N4S/c1-2-16-7-9(6-14-16)10-8-17-11-4-3-5-12(11)18-13(17)15-10/h6-8H,2-5H2,1H3
InChIKeySXDQEYHWUVEWGU-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.77
Rot. Bonds2

About 10-(1-ethylpyrazol-4-yl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene

10-(1-ethylpyrazol-4-yl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene (PubChem CID 83086835) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 10-(1-ethylpyrazol-4-yl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene.

Molecular Properties

Compound Name10-(1-ethylpyrazol-4-yl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene
PubChem CID83086835
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name10-(1-ethylpyrazol-4-yl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene
SMILESCCn1cc(-c2cn3c4c(sc3n2)CCC4)cn1
InChIInChI=1S/C13H14N4S/c1-2-16-7-9(6-14-16)10-8-17-11-4-3-5-12(11)18-13(17)15-10/h6-8H,2-5H2,1H3
InChIKeySXDQEYHWUVEWGU-UHFFFAOYSA-N
XLogP2.77
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-(1-ethylpyrazol-4-yl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene?
The IUPAC name of 10-(1-ethylpyrazol-4-yl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene (CID 83086835) is 10-(1-ethylpyrazol-4-yl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene.
What is the SMILES notation for 10-(1-ethylpyrazol-4-yl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene?
The canonical SMILES for 10-(1-ethylpyrazol-4-yl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene is CCn1cc(-c2cn3c4c(sc3n2)CCC4)cn1.
What is the InChIKey of 10-(1-ethylpyrazol-4-yl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene?
The InChIKey is SXDQEYHWUVEWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-2-16-7-9(6-14-16)10-8-17-11-4-3-5-12(11)18-13(17)15-10/h6-8H,2-5H2,1H3.
What are the key properties of 10-(1-ethylpyrazol-4-yl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene?
10-(1-ethylpyrazol-4-yl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene has a molecular weight of 258.35 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1-ethylpyrazol-4-yl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene is sourced from PubChem (CID 83086835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).