1-[5-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol

C14H21N5O4 — CID 91769019

IUPAC1-[5-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESCOCc1nc(CN2CCCn3nc(C(O)CO)cc3C2)no1
InChIInChI=1S/C14H21N5O4/c1-22-9-14-15-13(17-23-14)7-18-3-2-4-19-10(6-18)5-11(16-19)12(21)8-20/h5,12,20-21H,2-4,6-9H2,1H3
InChIKeyBAEDZOODKIBJBR-UHFFFAOYSA-N
MW323.35 g/mol
LogP-0.16
Rot. Bonds6

About 1-[5-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol

1-[5-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol (PubChem CID 91769019) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-[5-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[5-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
PubChem CID91769019
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name1-[5-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESCOCc1nc(CN2CCCn3nc(C(O)CO)cc3C2)no1
InChIInChI=1S/C14H21N5O4/c1-22-9-14-15-13(17-23-14)7-18-3-2-4-19-10(6-18)5-11(16-19)12(21)8-20/h5,12,20-21H,2-4,6-9H2,1H3
InChIKeyBAEDZOODKIBJBR-UHFFFAOYSA-N
XLogP-0.16
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The IUPAC name of 1-[5-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol (CID 91769019) is 1-[5-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[5-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The canonical SMILES for 1-[5-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol is COCc1nc(CN2CCCn3nc(C(O)CO)cc3C2)no1.
What is the InChIKey of 1-[5-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The InChIKey is BAEDZOODKIBJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-22-9-14-15-13(17-23-14)7-18-3-2-4-19-10(6-18)5-11(16-19)12(21)8-20/h5,12,20-21H,2-4,6-9H2,1H3.
What are the key properties of 1-[5-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
1-[5-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol has a molecular weight of 323.35 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 91769019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).