(2-methylpyrazol-3-yl)-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)methanone

C21H22N4O4 — CID 110069044

IUPAC(2-methylpyrazol-3-yl)-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)methanone
SMILESCn1nccc1C(=O)N1CCOCCOc2ccccc2Oc2ncccc2C1
InChIInChI=1S/C21H22N4O4/c1-24-17(8-10-23-24)21(26)25-11-12-27-13-14-28-18-6-2-3-7-19(18)29-20-16(15-25)5-4-9-22-20/h2-10H,11-15H2,1H3
InChIKeyIJNXXXLUVQSSBC-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.66
Rot. Bonds1

About (2-methylpyrazol-3-yl)-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)methanone

(2-methylpyrazol-3-yl)-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)methanone (PubChem CID 110069044) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2-methylpyrazol-3-yl)-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)methanone.

Molecular Properties

Compound Name(2-methylpyrazol-3-yl)-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)methanone
PubChem CID110069044
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(2-methylpyrazol-3-yl)-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)methanone
SMILESCn1nccc1C(=O)N1CCOCCOc2ccccc2Oc2ncccc2C1
InChIInChI=1S/C21H22N4O4/c1-24-17(8-10-23-24)21(26)25-11-12-27-13-14-28-18-6-2-3-7-19(18)29-20-16(15-25)5-4-9-22-20/h2-10H,11-15H2,1H3
InChIKeyIJNXXXLUVQSSBC-UHFFFAOYSA-N
XLogP2.66
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2-methylpyrazol-3-yl)-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methylpyrazol-3-yl)-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)methanone?
The IUPAC name of (2-methylpyrazol-3-yl)-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)methanone (CID 110069044) is (2-methylpyrazol-3-yl)-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)methanone.
What is the SMILES notation for (2-methylpyrazol-3-yl)-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)methanone?
The canonical SMILES for (2-methylpyrazol-3-yl)-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)methanone is Cn1nccc1C(=O)N1CCOCCOc2ccccc2Oc2ncccc2C1.
What is the InChIKey of (2-methylpyrazol-3-yl)-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)methanone?
The InChIKey is IJNXXXLUVQSSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-24-17(8-10-23-24)21(26)25-11-12-27-13-14-28-18-6-2-3-7-19(18)29-20-16(15-25)5-4-9-22-20/h2-10H,11-15H2,1H3.
What are the key properties of (2-methylpyrazol-3-yl)-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)methanone?
(2-methylpyrazol-3-yl)-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)methanone has a molecular weight of 394.43 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrazol-3-yl)-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)methanone is sourced from PubChem (CID 110069044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).