2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone

C14H17ClN6O2 — CID 118786640

IUPAC2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
SMILESCc1nn(CC(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)cc1Cl
InChIInChI=1S/C14H17ClN6O2/c1-9-11(15)5-20(17-9)7-14(22)19-3-2-12-13(6-19)23-8-10-4-16-18-21(10)12/h4-5,12-13H,2-3,6-8H2,1H3/t12-,13-/m0/s1
InChIKeyIHZAKLCGTLIGKZ-STQMWFEESA-N
MW336.78 g/mol
LogP0.81
Rot. Bonds2

About 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone

2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone (PubChem CID 118786640) has the molecular formula C14H17ClN6O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
PubChem CID118786640
Molecular FormulaC14H17ClN6O2
Molecular Weight336.78 g/mol
Exact Mass336.11
IUPAC Name2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
SMILESCc1nn(CC(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)cc1Cl
InChIInChI=1S/C14H17ClN6O2/c1-9-11(15)5-20(17-9)7-14(22)19-3-2-12-13(6-19)23-8-10-4-16-18-21(10)12/h4-5,12-13H,2-3,6-8H2,1H3/t12-,13-/m0/s1
InChIKeyIHZAKLCGTLIGKZ-STQMWFEESA-N
XLogP0.81
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone?
The IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone (CID 118786640) is 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone is Cc1nn(CC(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)cc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone?
The InChIKey is IHZAKLCGTLIGKZ-STQMWFEESA-N. The full InChI is InChI=1S/C14H17ClN6O2/c1-9-11(15)5-20(17-9)7-14(22)19-3-2-12-13(6-19)23-8-10-4-16-18-21(10)12/h4-5,12-13H,2-3,6-8H2,1H3/t12-,13-/m0/s1.
What are the key properties of 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone?
2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone has a molecular weight of 336.78 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone is sourced from PubChem (CID 118786640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).