12-(1-ethylpyrazol-4-yl)-3-methyl-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-one

C18H17N3O2 — CID 155043435

IUPAC12-(1-ethylpyrazol-4-yl)-3-methyl-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-one
SMILESCCn1cc(-c2ccc3c(c2)C(=O)CCc2onc(C)c2-3)cn1
InChIInChI=1S/C18H17N3O2/c1-3-21-10-13(9-19-21)12-4-5-14-15(8-12)16(22)6-7-17-18(14)11(2)20-23-17/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyNBTSOYRMOMDIOS-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.66
Rot. Bonds2

About 12-(1-ethylpyrazol-4-yl)-3-methyl-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-one

12-(1-ethylpyrazol-4-yl)-3-methyl-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-one (PubChem CID 155043435) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 12-(1-ethylpyrazol-4-yl)-3-methyl-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-one.

Molecular Properties

Compound Name12-(1-ethylpyrazol-4-yl)-3-methyl-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-one
PubChem CID155043435
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name12-(1-ethylpyrazol-4-yl)-3-methyl-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-one
SMILESCCn1cc(-c2ccc3c(c2)C(=O)CCc2onc(C)c2-3)cn1
InChIInChI=1S/C18H17N3O2/c1-3-21-10-13(9-19-21)12-4-5-14-15(8-12)16(22)6-7-17-18(14)11(2)20-23-17/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyNBTSOYRMOMDIOS-UHFFFAOYSA-N
XLogP3.66
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-(1-ethylpyrazol-4-yl)-3-methyl-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(1-ethylpyrazol-4-yl)-3-methyl-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-one?
The IUPAC name of 12-(1-ethylpyrazol-4-yl)-3-methyl-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-one (CID 155043435) is 12-(1-ethylpyrazol-4-yl)-3-methyl-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-one.
What is the SMILES notation for 12-(1-ethylpyrazol-4-yl)-3-methyl-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-one?
The canonical SMILES for 12-(1-ethylpyrazol-4-yl)-3-methyl-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-one is CCn1cc(-c2ccc3c(c2)C(=O)CCc2onc(C)c2-3)cn1.
What is the InChIKey of 12-(1-ethylpyrazol-4-yl)-3-methyl-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-one?
The InChIKey is NBTSOYRMOMDIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-3-21-10-13(9-19-21)12-4-5-14-15(8-12)16(22)6-7-17-18(14)11(2)20-23-17/h4-5,8-10H,3,6-7H2,1-2H3.
What are the key properties of 12-(1-ethylpyrazol-4-yl)-3-methyl-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-one?
12-(1-ethylpyrazol-4-yl)-3-methyl-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-one has a molecular weight of 307.35 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1-ethylpyrazol-4-yl)-3-methyl-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-one is sourced from PubChem (CID 155043435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).