1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone

C13H17N7O3S — CID 90639013

IUPAC1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCOc1ccc(OC2CCN(C(=O)CSc3nnnn3C)C2)nn1
InChIInChI=1S/C13H17N7O3S/c1-19-13(16-17-18-19)24-8-12(21)20-6-5-9(7-20)23-11-4-3-10(22-2)14-15-11/h3-4,9H,5-8H2,1-2H3
InChIKeyVCSKOXAOZMUGSH-UHFFFAOYSA-N
MW351.39 g/mol
LogP-0.22
Rot. Bonds6

About 1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 90639013) has the molecular formula C13H17N7O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID90639013
Molecular FormulaC13H17N7O3S
Molecular Weight351.39 g/mol
Exact Mass351.11
IUPAC Name1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCOc1ccc(OC2CCN(C(=O)CSc3nnnn3C)C2)nn1
InChIInChI=1S/C13H17N7O3S/c1-19-13(16-17-18-19)24-8-12(21)20-6-5-9(7-20)23-11-4-3-10(22-2)14-15-11/h3-4,9H,5-8H2,1-2H3
InChIKeyVCSKOXAOZMUGSH-UHFFFAOYSA-N
XLogP-0.22
TPSA108.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(4-fluorophenyl)sulfanyl-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]ethanone
CID 90639191
2-(1-methyltetrazol-5-yl)sulfanyl-1-(3-pyrimidin-4-yloxypiperidin-1-yl)ethanone
CID 122161043
3-[1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636457
3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]propan-1-one
CID 90639063
6-[1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122248620
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 9231098
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 9231101
3-cyclopentyl-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]propan-1-one
CID 90639054
2-(4-fluorophenyl)-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]ethanone
CID 90639141
[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 91627533
2-(2-fluorophenyl)-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]ethanone
CID 91627502
1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 90639254

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 90639013) is 1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is COc1ccc(OC2CCN(C(=O)CSc3nnnn3C)C2)nn1.
What is the InChIKey of 1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is VCSKOXAOZMUGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O3S/c1-19-13(16-17-18-19)24-8-12(21)20-6-5-9(7-20)23-11-4-3-10(22-2)14-15-11/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 351.39 g/mol, XLogP of -0.22, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 90639013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).