(1S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C13H17ClN6O — CID 118788886

IUPAC(1S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESClc1cnn(CCN2CC[C@H]3[C@H](C2)OCc2cnnn23)c1
InChIInChI=1S/C13H17ClN6O/c14-10-5-16-19(7-10)4-3-18-2-1-12-13(8-18)21-9-11-6-15-17-20(11)12/h5-7,12-13H,1-4,8-9H2/t12-,13-/m0/s1
InChIKeyNNCRWBFICSHQDO-STQMWFEESA-N
MW308.77 g/mol
LogP0.97
Rot. Bonds3

About (1S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

(1S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 118788886) has the molecular formula C13H17ClN6O and a molecular weight of 308.77 g/mol. Its IUPAC name is (1S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name(1S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID118788886
Molecular FormulaC13H17ClN6O
Molecular Weight308.77 g/mol
Exact Mass308.12
IUPAC Name(1S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESClc1cnn(CCN2CC[C@H]3[C@H](C2)OCc2cnnn23)c1
InChIInChI=1S/C13H17ClN6O/c14-10-5-16-19(7-10)4-3-18-2-1-12-13(8-18)21-9-11-6-15-17-20(11)12/h5-7,12-13H,1-4,8-9H2/t12-,13-/m0/s1
InChIKeyNNCRWBFICSHQDO-STQMWFEESA-N
XLogP0.97
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of (1S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 118788886) is (1S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-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-[2-(4-chloropyrazol-1-yl)ethyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for (1S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is Clc1cnn(CCN2CC[C@H]3[C@H](C2)OCc2cnnn23)c1.
What is the InChIKey of (1S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is NNCRWBFICSHQDO-STQMWFEESA-N. The full InChI is InChI=1S/C13H17ClN6O/c14-10-5-16-19(7-10)4-3-18-2-1-12-13(8-18)21-9-11-6-15-17-20(11)12/h5-7,12-13H,1-4,8-9H2/t12-,13-/m0/s1.
What are the key properties of (1S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
(1S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 308.77 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 118788886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).