(1S,9S)-11-(1H-pyrazol-4-ylsulfonyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C11H14N6O3S — CID 118762453

IUPAC(1S,9S)-11-(1H-pyrazol-4-ylsulfonyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESO=S(=O)(c1cn[nH]c1)N1CC[C@H]2[C@H](C1)OCc1cnnn12
InChIInChI=1S/C11H14N6O3S/c18-21(19,9-4-12-13-5-9)16-2-1-10-11(6-16)20-7-8-3-14-15-17(8)10/h3-5,10-11H,1-2,6-7H2,(H,12,13)/t10-,11-/m0/s1
InChIKeyGMNVQWZVMXKVDU-QWRGUYRKSA-N
MW310.34 g/mol
LogP-0.46
Rot. Bonds2

About (1S,9S)-11-(1H-pyrazol-4-ylsulfonyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

(1S,9S)-11-(1H-pyrazol-4-ylsulfonyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 118762453) has the molecular formula C11H14N6O3S and a molecular weight of 310.34 g/mol. Its IUPAC name is (1S,9S)-11-(1H-pyrazol-4-ylsulfonyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name(1S,9S)-11-(1H-pyrazol-4-ylsulfonyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID118762453
Molecular FormulaC11H14N6O3S
Molecular Weight310.34 g/mol
Exact Mass310.08
IUPAC Name(1S,9S)-11-(1H-pyrazol-4-ylsulfonyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESO=S(=O)(c1cn[nH]c1)N1CC[C@H]2[C@H](C1)OCc1cnnn12
InChIInChI=1S/C11H14N6O3S/c18-21(19,9-4-12-13-5-9)16-2-1-10-11(6-16)20-7-8-3-14-15-17(8)10/h3-5,10-11H,1-2,6-7H2,(H,12,13)/t10-,11-/m0/s1
InChIKeyGMNVQWZVMXKVDU-QWRGUYRKSA-N
XLogP-0.46
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(1H-pyrazol-4-ylsulfonyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of (1S,9S)-11-(1H-pyrazol-4-ylsulfonyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 118762453) is (1S,9S)-11-(1H-pyrazol-4-ylsulfonyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for (1S,9S)-11-(1H-pyrazol-4-ylsulfonyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for (1S,9S)-11-(1H-pyrazol-4-ylsulfonyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is O=S(=O)(c1cn[nH]c1)N1CC[C@H]2[C@H](C1)OCc1cnnn12.
What is the InChIKey of (1S,9S)-11-(1H-pyrazol-4-ylsulfonyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is GMNVQWZVMXKVDU-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H14N6O3S/c18-21(19,9-4-12-13-5-9)16-2-1-10-11(6-16)20-7-8-3-14-15-17(8)10/h3-5,10-11H,1-2,6-7H2,(H,12,13)/t10-,11-/m0/s1.
What are the key properties of (1S,9S)-11-(1H-pyrazol-4-ylsulfonyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
(1S,9S)-11-(1H-pyrazol-4-ylsulfonyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 310.34 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(1H-pyrazol-4-ylsulfonyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 118762453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).