ethyl 2-[4-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)pyrazol-1-yl]-2-methylpropanoate

C19H21BrN4O3 — CID 126700594

IUPACethyl 2-[4-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)pyrazol-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1cc(-c2nc3cc(Br)cc4c3n2CCCO4)cn1
InChIInChI=1S/C19H21BrN4O3/c1-4-26-18(25)19(2,3)24-11-12(10-21-24)17-22-14-8-13(20)9-15-16(14)23(17)6-5-7-27-15/h8-11H,4-7H2,1-3H3
InChIKeyHSXLCEBWYNECDM-UHFFFAOYSA-N
MW433.31 g/mol
LogP3.74
Rot. Bonds4

About ethyl 2-[4-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)pyrazol-1-yl]-2-methylpropanoate

ethyl 2-[4-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)pyrazol-1-yl]-2-methylpropanoate (PubChem CID 126700594) has the molecular formula C19H21BrN4O3 and a molecular weight of 433.31 g/mol. Its IUPAC name is ethyl 2-[4-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)pyrazol-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)pyrazol-1-yl]-2-methylpropanoate
PubChem CID126700594
Molecular FormulaC19H21BrN4O3
Molecular Weight433.31 g/mol
Exact Mass432.08
IUPAC Nameethyl 2-[4-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)pyrazol-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1cc(-c2nc3cc(Br)cc4c3n2CCCO4)cn1
InChIInChI=1S/C19H21BrN4O3/c1-4-26-18(25)19(2,3)24-11-12(10-21-24)17-22-14-8-13(20)9-15-16(14)23(17)6-5-7-27-15/h8-11H,4-7H2,1-3H3
InChIKeyHSXLCEBWYNECDM-UHFFFAOYSA-N
XLogP3.74
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)pyrazol-1-yl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)pyrazol-1-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)pyrazol-1-yl]-2-methylpropanoate (CID 126700594) is ethyl 2-[4-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)pyrazol-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)pyrazol-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)pyrazol-1-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)n1cc(-c2nc3cc(Br)cc4c3n2CCCO4)cn1.
What is the InChIKey of ethyl 2-[4-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)pyrazol-1-yl]-2-methylpropanoate?
The InChIKey is HSXLCEBWYNECDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O3/c1-4-26-18(25)19(2,3)24-11-12(10-21-24)17-22-14-8-13(20)9-15-16(14)23(17)6-5-7-27-15/h8-11H,4-7H2,1-3H3.
What are the key properties of ethyl 2-[4-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)pyrazol-1-yl]-2-methylpropanoate?
ethyl 2-[4-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)pyrazol-1-yl]-2-methylpropanoate has a molecular weight of 433.31 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)pyrazol-1-yl]-2-methylpropanoate is sourced from PubChem (CID 126700594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).