9-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one

C14H13N3O2S — CID 162755498

IUPAC9-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one
SMILESCc1[nH]ncc1-c1sc2c(=O)[nH]c(C)c3c2c1OCC3
InChIInChI=1S/C14H13N3O2S/c1-6-8-3-4-19-11-10(8)13(14(18)16-6)20-12(11)9-5-15-17-7(9)2/h5H,3-4H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyLDMVBBINRBWKIJ-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.53
Rot. Bonds1

About 9-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one

9-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one (PubChem CID 162755498) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 9-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one.

Molecular Properties

Compound Name9-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one
PubChem CID162755498
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name9-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one
SMILESCc1[nH]ncc1-c1sc2c(=O)[nH]c(C)c3c2c1OCC3
InChIInChI=1S/C14H13N3O2S/c1-6-8-3-4-19-11-10(8)13(14(18)16-6)20-12(11)9-5-15-17-7(9)2/h5H,3-4H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyLDMVBBINRBWKIJ-UHFFFAOYSA-N
XLogP2.53
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one?
The IUPAC name of 9-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one (CID 162755498) is 9-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one.
What is the SMILES notation for 9-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one?
The canonical SMILES for 9-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one is Cc1[nH]ncc1-c1sc2c(=O)[nH]c(C)c3c2c1OCC3.
What is the InChIKey of 9-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one?
The InChIKey is LDMVBBINRBWKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-6-8-3-4-19-11-10(8)13(14(18)16-6)20-12(11)9-5-15-17-7(9)2/h5H,3-4H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of 9-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one?
9-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one has a molecular weight of 287.34 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one is sourced from PubChem (CID 162755498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).