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

C13H16N6O2 — CID 118789953

IUPAC(1-methylpyrazol-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
SMILESCn1cc(C(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)cn1
InChIInChI=1S/C13H16N6O2/c1-17-6-9(4-15-17)13(20)18-3-2-11-12(7-18)21-8-10-5-14-16-19(10)11/h4-6,11-12H,2-3,7-8H2,1H3/t11-,12-/m0/s1
InChIKeyVBGVOHNEMPSKSS-RYUDHWBXSA-N
MW288.31 g/mol
LogP-0.00
Rot. Bonds1

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

(1-methylpyrazol-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone (PubChem CID 118789953) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
PubChem CID118789953
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name(1-methylpyrazol-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
SMILESCn1cc(C(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)cn1
InChIInChI=1S/C13H16N6O2/c1-17-6-9(4-15-17)13(20)18-3-2-11-12(7-18)21-8-10-5-14-16-19(10)11/h4-6,11-12H,2-3,7-8H2,1H3/t11-,12-/m0/s1
InChIKeyVBGVOHNEMPSKSS-RYUDHWBXSA-N
XLogP-0.00
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone?
The IUPAC name of (1-methylpyrazol-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone (CID 118789953) is (1-methylpyrazol-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone.
What is the SMILES notation for (1-methylpyrazol-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone?
The canonical SMILES for (1-methylpyrazol-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone is Cn1cc(C(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)cn1.
What is the InChIKey of (1-methylpyrazol-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone?
The InChIKey is VBGVOHNEMPSKSS-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-17-6-9(4-15-17)13(20)18-3-2-11-12(7-18)21-8-10-5-14-16-19(10)11/h4-6,11-12H,2-3,7-8H2,1H3/t11-,12-/m0/s1.
What are the key properties of (1-methylpyrazol-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone?
(1-methylpyrazol-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone has a molecular weight of 288.31 g/mol, XLogP of -0.00, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone is sourced from PubChem (CID 118789953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).