2-(methoxymethyl)-3-naphthalen-1-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one

C21H18N4O2 — CID 16585174

IUPAC2-(methoxymethyl)-3-naphthalen-1-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
SMILESCOCc1nn2c3c(nnc2c1-c1cccc2ccccc12)C(=O)CCC3
InChIInChI=1S/C21H18N4O2/c1-27-12-16-19(15-9-4-7-13-6-2-3-8-14(13)15)21-23-22-20-17(25(21)24-16)10-5-11-18(20)26/h2-4,6-9H,5,10-12H2,1H3
InChIKeyQKIICSTXKRHGKD-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.61
Rot. Bonds3

About 2-(methoxymethyl)-3-naphthalen-1-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one

2-(methoxymethyl)-3-naphthalen-1-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one (PubChem CID 16585174) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-(methoxymethyl)-3-naphthalen-1-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one.

Molecular Properties

Compound Name2-(methoxymethyl)-3-naphthalen-1-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
PubChem CID16585174
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name2-(methoxymethyl)-3-naphthalen-1-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
SMILESCOCc1nn2c3c(nnc2c1-c1cccc2ccccc12)C(=O)CCC3
InChIInChI=1S/C21H18N4O2/c1-27-12-16-19(15-9-4-7-13-6-2-3-8-14(13)15)21-23-22-20-17(25(21)24-16)10-5-11-18(20)26/h2-4,6-9H,5,10-12H2,1H3
InChIKeyQKIICSTXKRHGKD-UHFFFAOYSA-N
XLogP3.61
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-3-naphthalen-1-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The IUPAC name of 2-(methoxymethyl)-3-naphthalen-1-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one (CID 16585174) is 2-(methoxymethyl)-3-naphthalen-1-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one.
What is the SMILES notation for 2-(methoxymethyl)-3-naphthalen-1-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The canonical SMILES for 2-(methoxymethyl)-3-naphthalen-1-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one is COCc1nn2c3c(nnc2c1-c1cccc2ccccc12)C(=O)CCC3.
What is the InChIKey of 2-(methoxymethyl)-3-naphthalen-1-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The InChIKey is QKIICSTXKRHGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-27-12-16-19(15-9-4-7-13-6-2-3-8-14(13)15)21-23-22-20-17(25(21)24-16)10-5-11-18(20)26/h2-4,6-9H,5,10-12H2,1H3.
What are the key properties of 2-(methoxymethyl)-3-naphthalen-1-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
2-(methoxymethyl)-3-naphthalen-1-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one has a molecular weight of 358.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-3-naphthalen-1-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one is sourced from PubChem (CID 16585174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).